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

• ChemBase编号: 669359
• 分子式: C27H25ClN2O3
• 平均质量: 460.952
• 单一同位素质量: 460.15537035
• SMILES: n1c(c(CN(C(=O)c2cocc2)CCOC)cc2c1cc1c(c2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: COCCN(C(=O)c1cocc1)Cc1cc2cc3CCCc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C27H25ClN2O3/c1-32-12-10-30(27(31)21-9-11-33-17-21)16-23-14-22-13-19-3-2-4-20(19)15-25(22)29-26(23)18-5-7-24(28)8-6-18/h5-9,11,13-15,17H,2-4,10,12,16H2,1H3
• InChIKey: YLBYOBOXORRCOK-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)furan-3-carboxamide
• IUPAC传统名: N-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(2-methoxyethyl)furan-3-carboxamide
• 别名: N-{[2-(4-chlorophenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.8789606
• LogD (pH = 7.4): 5.8912826
• Log P: 5.891442
• 摩尔折射率: 129.4708 cm^3
• 极化性: 51.748566 Å^3
• 极化表面积: 55.57 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: 5.56
• LOG S: -5.59
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6