2-(2,5-dimethoxyphenyl)-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 699599
• 分子式: C32H39N3O5
• 平均质量: 545.66916
• 单一同位素质量: 545.28897136
• SMILES: c1(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)CC2OCCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1CC(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CC1CCCO1)OC
• InChI: InChI=1S/C32H39N3O5/c1-37-27-8-9-30(38-2)25(17-27)19-31(36)35(21-28-7-4-12-40-28)20-26-16-24-15-22-5-3-6-23(22)18-29(24)33-32(26)34-10-13-39-14-11-34/h8-9,15-18,28H,3-7,10-14,19-21H2,1-2H3
• InChIKey: BOGXKPYDRNNVIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.2072053
• LogD (pH = 7.4): 4.715535
• Log P: 4.7284646
• 摩尔折射率: 155.394 cm^3
• 极化性: 60.568024 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.12
• LOG S: -5.9
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 7