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

• ChemBase编号: 515620
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(CN(C(=O)CC)CCOC)cc2c(n1)ccc(c2)C)N1CCCC1
• Canonical SMILES: COCCN(C(=O)CC)Cc1cc2cc(C)ccc2nc1N1CCCC1
• InChI: InChI=1S/C21H29N3O2/c1-4-20(25)24(11-12-26-3)15-18-14-17-13-16(2)7-8-19(17)22-21(18)23-9-5-6-10-23/h7-8,13-14H,4-6,9-12,15H2,1-3H3
• InChIKey: TUUISXLUQSOZDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.205695
• LogD (pH = 7.4): 3.5670798
• Log P: 3.5744722
• 摩尔折射率: 105.7879 cm^3
• 极化性: 41.2766 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.99
• LOG S: -3.6
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5