N-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 718338
• 分子式: C28H27ClN2O2S
• 平均质量: 491.04418
• 单一同位素质量: 490.14817679
• SMILES: n1c(c(CN(C(=O)Cc2cscc2)CCOC)cc2c1cc1c(c2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: COCCN(C(=O)Cc1cscc1)Cc1cc2cc3CCCc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C28H27ClN2O2S/c1-33-11-10-31(27(32)13-19-9-12-34-18-19)17-24-15-23-14-21-3-2-4-22(21)16-26(23)30-28(24)20-5-7-25(29)8-6-20/h5-9,12,14-16,18H,2-4,10-11,13,17H2,1H3
• InChIKey: HVUGXBSNRAQENL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(thiophen-3-yl)acetamide
• 别名: N-{[2-(4-chlorophenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.499321
• LogD (pH = 7.4): 6.5116444
• Log P: 6.5118036
• 摩尔折射率: 138.1146 cm^3
• 极化性: 55.595978 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 5.97
• LOG S: -6.81
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7