N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}propanamide

• ChemBase编号: 863894
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: n1c(c(CN(C2CC2)C(=O)CC)cc2c1cc(cc2)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCC(=O)N(C1CC1)Cc1cc2ccc(cc2nc1c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C25H28N2O3/c1-5-24(28)27(20-9-10-20)15-19-13-17-7-6-16(2)12-21(17)26-25(19)18-8-11-22(29-3)23(14-18)30-4/h6-8,11-14,20H,5,9-10,15H2,1-4H3
• InChIKey: SRLXSQMPQUJPPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}propanamide
• 别名: N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methyl-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): 4.6841555
• LogD (pH = 7.4): 4.6962895
• Log P: 4.6964464
• 摩尔折射率: 117.3631 cm^3
• 极化性: 48.114563 Å^3
• 极化表面积: 51.66 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: 3.75
• LOG S: -4.02
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4