N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 549571
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)CC)Cc1occc1
• Canonical SMILES: CCC(=O)N(Cc1cc2c(OC)ccc(c2nc1N(C)C)OC)Cc1ccco1
• InChI: InChI=1S/C22H27N3O4/c1-6-20(26)25(14-16-8-7-11-29-16)13-15-12-17-18(27-4)9-10-19(28-5)21(17)23-22(15)24(2)3/h7-12H,6,13-14H2,1-5H3
• InChIKey: SBAIZIXXXWPXRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)propanamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.143914
• LogD (pH = 7.4): 3.1712458
• Log P: 3.171606
• 摩尔折射率: 112.0921 cm^3
• 极化性: 43.665787 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -2.82
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4