6-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 415877
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC1OCCOC1)C)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)CCCN2C)CC1COCCO1
• InChI: InChI=1S/C24H32N4O4/c1-27(15-20-16-31-10-11-32-20)14-19-6-7-21(24(30)26-19)23(29)25-13-17-5-8-22-18(12-17)4-3-9-28(22)2/h5-8,12,20H,3-4,9-11,13-16H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: AMQGFJHXHSNXKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.1699095
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8601015
• LogD (pH = 7.4): 0.75660944
• Log P: 0.996013
• 摩尔折射率: 126.6681 cm^3
• 极化性: 47.206326 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -3.66
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 7