Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看![1,3-Dimethyl-5-[(5,6,7,8-tetrahydro-naphthalene-1-carbonyl)-amino]-5,6-dihydro-4H-cyclopenta[c]thiophene-5-carboxylic acid ethyl ester 分子结构式](/api/mol/59314269/svg/360x280.svg)
HCID59314269
1,3-Dimethyl-5-[(5,6,7,8-tetrahydro-naphthalene-1-carbonyl)-amino]-5,6-dihydro-4H-cyclopenta[c]thiophene-5-carboxylic acid ethyl ester
ethyl 1,3-dimethyl-5-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-4,6-dihydrocyclopenta[c]thiophene-5-carboxylate
C23H27NO3S397.5 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CCOC(=O)C1(NC(=O)c2cccc3c2CCCC3)Cc2c(C)sc(C)c2C1
- InChIKey
- NJIAYWZTSNNAGJ-UHFFFAOYSA-N
- 分子式
- C23H27NO3S
- 平均分子量
- 397.5 g/mol
- 单同位素质量
- 397.1711649
COMPUTED
结构计算性质
- XLogP
- 5.2
- 极性表面积
- 83.6 Ų
- 氢键供体
- 1
- 氢键受体
- 4
- 可旋转键
- 5
- 重原子
- 28
- 形式电荷
- 0
- 复杂度
- 593
ALIASES
名称与别名
SCHEMBL3308196NJIAYWZTSNNAGJ-UHFFFAOYSA-N1,3-Dimethyl-5-[(5,6,7,8-tetrahydro-naphthalene-1-carbonyl)-amino]-5,6-dihydro-4H-cyclopenta[c]thiophene-5-carboxylic acid ethyl ester
REACTIONS
