N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 353718
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(c(CN(C(=O)C(C)C)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)C(C)C)CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C24H33N3O3/c1-17(2)24(28)27(16-21-7-6-12-30-21)15-19-13-18-8-9-20(29-3)14-22(18)25-23(19)26-10-4-5-11-26/h8-9,13-14,17,21H,4-7,10-12,15-16H2,1-3H3
• InChIKey: WSMDYZIFBWUTIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[7-methoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-2-methyl-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4025488
• LogD (pH = 7.4): 3.8995094
• Log P: 3.9119303
• 摩尔折射率: 118.9956 cm^3
• 极化性: 46.81478 Å^3
• 极化表面积: 54.9 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: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -3.65
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5