HCID54143588

2-Benzhydryloxycarbonyl-7-phenoxyacetamido-3-(2-dimethylaminoprop-1-en-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene

benzhydryl 3-[2-(dimethylamino)prop-1-enyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C33H33N3O5S583.7 g/mol

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IDENTITY

结构与身份

标准SMILES: CC(=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)COc3ccccc3)C2SC1)N(C)C
InChIKey: OCUATDFBMRNING-UHFFFAOYSA-N
分子式: C33H33N3O5S
平均分子量: 583.7 g/mol
单同位素质量: 583.21409234

COMPUTED

结构计算性质

已同步

XLogP: 5
极性表面积: 113 Å²
氢键供体: 1
氢键受体: 7
可旋转键: 11
重原子: 42
形式电荷: 0
复杂度: 1,020

ALIASES

名称与别名

共 3 条

SCHEMBL10975733OCUATDFBMRNING-UHFFFAOYSA-N2-benzhydryloxycarbonyl-7-phenoxyacetamido-3-(2-dimethylaminoprop-1-en-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene

REACTIONS

参与反应

2 条

全部作为反应物作为生成物作为试剂作为催化剂作为溶剂

HRID134576

Training data from https://doi.org/10.1039/C8SC04228D (9/10)

作为产物

Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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HRID463591

uspto-grants-1985_05

作为产物

uspto-grants-1985_05 · 10.6084/m9.figshare.5104873.v1 · US04520193

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