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

• ChemBase编号: 817243
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)C(CC)CC)Cc1occc1
• Canonical SMILES: CCC(C(=O)N(Cc1cc2c(OC)ccc(c2nc1N(C)C)OC)Cc1ccco1)CC
• InChI: InChI=1S/C25H33N3O4/c1-7-17(8-2)25(29)28(16-19-10-9-13-32-19)15-18-14-20-21(30-5)11-12-22(31-6)23(20)26-24(18)27(3)4/h9-14,17H,7-8,15-16H2,1-6H3
• InChIKey: JBTZLTDGKCPQNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5760374
• LogD (pH = 7.4): 4.6033697
• Log P: 4.6037297
• 摩尔折射率: 125.8686 cm^3
• 极化性: 49.19159 Å^3
• 极化表面积: 68.04 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: 5
• 质子供体: 0
• Log P: 5.18
• LOG S: -4.53
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5