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

• ChemBase编号: 343064
• 分子式: C30H30N2O3S
• 平均质量: 498.6358
• 单一同位素质量: 498.19771383
• SMILES: c1(nc2c(cc1CN(C(=O)Cc1cscc1)C1CC1)cc1c(c2)CCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nc2cc3CCCc3cc2cc1CN(C(=O)Cc1cscc1)C1CC1
• InChI: InChI=1S/C30H30N2O3S/c1-34-27-8-4-7-25(30(27)35-2)29-23(15-22-14-20-5-3-6-21(20)16-26(22)31-29)17-32(24-9-10-24)28(33)13-19-11-12-36-18-19/h4,7-8,11-12,14-16,18,24H,3,5-6,9-10,13,17H2,1-2H3
• InChIKey: HLFJESIYSREPPL-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}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(2,3-dimethoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-cyclopropyl-N-{[2-(2,3-dimethoxyphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.1030436
• LogD (pH = 7.4): 6.1049323
• Log P: 6.1049566
• 摩尔折射率: 142.4039 cm^3
• 极化性: 57.36546 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.39
• LOG S: -6.85
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6