1-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 789690
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CC(C(=O)NC)CC1)c1ccc(cc1)OC
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1cc2cccc(c2nc1c1ccc(cc1)OC)C
• InChI: InChI=1S/C24H27N3O2/c1-16-5-4-6-18-13-20(15-27-12-11-19(14-27)24(28)25-2)23(26-22(16)18)17-7-9-21(29-3)10-8-17/h4-10,13,19H,11-12,14-15H2,1-3H3,(H,25,28)
• InChIKey: CCURTOLGHZNDRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}-N-methylpyrrolidine-3-carboxamide
• 别名: 1-{[2-(4-methoxyphenyl)-8-methyl-3-quinolinyl]methyl}-N-methyl-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.84371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2522554
• LogD (pH = 7.4): 1.4516004
• Log P: 3.6623058
• 摩尔折射率: 115.1364 cm^3
• 极化性: 47.15368 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.26
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5