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

• ChemBase编号: 822220
• 分子式: C32H39N3O4
• 平均质量: 529.66976
• 单一同位素质量: 529.29405674
• SMILES: c1(c(CN(C(=O)CCc2c(OC)cccc2)CC2OCCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C32H39N3O4/c1-37-30-10-3-2-6-23(30)11-12-31(36)35(22-28-9-5-15-39-28)21-27-19-26-18-24-7-4-8-25(24)20-29(26)33-32(27)34-13-16-38-17-14-34/h2-3,6,10,18-20,28H,4-5,7-9,11-17,21-22H2,1H3
• InChIKey: JYEOKCABINSOLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.8094444
• LogD (pH = 7.4): 5.3177752
• Log P: 5.330704
• 摩尔折射率: 153.5318 cm^3
• 极化性: 59.90021 Å^3
• 极化表面积: 64.13 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: 5
• 质子供体: 0
• Log P: 5.56
• LOG S: -6.62
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 8