Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
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HCID57671954
7-[4-(3-Chlorophenylaminocarbonyloxy)-2-methoxyphenyl]-8-(5-fluoro-2-methylphenoxymethyl)-1,3,3-trimethyl-3,4-dihydro-1H-quinoxalin-2-one
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] N-(3-chlorophenyl)carbamate
C33H31ClFN3O5604.1 g/mol
IDENTITY
结构与身份
- 标准SMILES
- COc1cc(OC(=O)Nc2cccc(Cl)c2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
- InChIKey
- XTVSRUVVFBQXLV-UHFFFAOYSA-N
- 分子式
- C33H31ClFN3O5
- 平均分子量
- 604.1 g/mol
- 单同位素质量
- 603.193627
COMPUTED
结构计算性质
- XLogP
- 7
- 极性表面积
- 89.1 Ų
- 氢键供体
- 2
- 氢键受体
- 7
- 可旋转键
- 8
- 重原子
- 43
- 形式电荷
- 0
- 复杂度
- 973
ALIASES
名称与别名
SCHEMBL4141270XTVSRUVVFBQXLV-UHFFFAOYSA-N7-[4-(3-Chlorophenylaminocarbonyloxy)-2-methoxyphenyl]-8-(5-fluoro-2-methylphenoxymethyl)-1,3,3-trimethyl-3,4-dihydro-1H-quinoxalin-2-one
REACTIONS
