6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-N-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 521254
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)NCc1cnccc1
• Canonical SMILES: Cc1ccc(cc1)OCc1c(C(=O)NCc2cccnc2)c(=O)cc(n1CCN1CCOCC1)C
• InChI: InChI=1S/C27H32N4O4/c1-20-5-7-23(8-6-20)35-19-24-26(27(33)29-18-22-4-3-9-28-17-22)25(32)16-21(2)31(24)11-10-30-12-14-34-15-13-30/h3-9,16-17H,10-15,18-19H2,1-2H3,(H,29,33)
• InChIKey: HADKQJVWIJSGTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-N-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• 别名: 6-methyl-2-[(4-methylphenoxy)methyl]-1-[2-(4-morpholinyl)ethyl]-4-oxo-N-(3-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.83662
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5306964
• LogD (pH = 7.4): 2.1569371
• Log P: 2.1725295
• 摩尔折射率: 137.7366 cm^3
• 极化性: 51.78332 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.44
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 9