N-cyclopropyl-N-{[2-(2,3-dimethoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-3-methylthiophene-2-carboxamide

• ChemBase编号: 508009
• 分子式: C30H30N2O3S
• 平均质量: 498.6358
• 单一同位素质量: 498.19771383
• SMILES: C(=O)(N(Cc1c(nc2c(c1)cc1c(c2)CCC1)c1c(c(OC)ccc1)OC)C1CC1)c1c(ccs1)C
• Canonical SMILES: COc1c(OC)cccc1c1nc2cc3CCCc3cc2cc1CN(C(=O)c1sccc1C)C1CC1
• InChI: InChI=1S/C30H30N2O3S/c1-18-12-13-36-29(18)30(33)32(23-10-11-23)17-22-15-21-14-19-6-4-7-20(19)16-25(21)31-27(22)24-8-5-9-26(34-2)28(24)35-3/h5,8-9,12-16,23H,4,6-7,10-11,17H2,1-3H3
• InChIKey: DJEGTGOUOYXBNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(2,3-dimethoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(2,3-dimethoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-3-methylthiophene-2-carboxamide
• 别名: N-cyclopropyl-N-{[2-(2,3-dimethoxyphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.768739
• LogD (pH = 7.4): 6.770628
• Log P: 6.770652
• 摩尔折射率: 143.1778 cm^3
• 极化性: 57.077007 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.28
• LOG S: -6.38
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5