N-(2-methoxyethyl)-3-(2-methoxyphenyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}propanamide

• ChemBase编号: 546684
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: c1(c(CN(C(=O)CCc2c(OC)cccc2)CCOC)cc2c(n1)ccc(c2)C)N1CCCC1
• Canonical SMILES: COCCN(C(=O)CCc1ccccc1OC)Cc1cc2cc(C)ccc2nc1N1CCCC1
• InChI: InChI=1S/C28H35N3O3/c1-21-10-12-25-23(18-21)19-24(28(29-25)30-14-6-7-15-30)20-31(16-17-33-2)27(32)13-11-22-8-4-5-9-26(22)34-3/h4-5,8-10,12,18-19H,6-7,11,13-17,20H2,1-3H3
• InChIKey: UMNSDASBJSLADH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-(2-methoxyphenyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-(2-methoxyethyl)-3-(2-methoxyphenyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}propanamide
• 别名: N-(2-methoxyethyl)-3-(2-methoxyphenyl)-N-{[6-methyl-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.626396
• LogD (pH = 7.4): 4.987781
• Log P: 4.9951735
• 摩尔折射率: 136.9471 cm^3
• 极化性: 53.3947 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.48
• LOG S: -6.18
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8