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

• ChemBase编号: 625461
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: c1(c(n(c(cc1=O)C)Cc1c2c(ccc1)cccc2)COC)C(=O)NCCN1CCOCC1
• Canonical SMILES: COCc1c(C(=O)NCCN2CCOCC2)c(=O)cc(n1Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C26H31N3O4/c1-19-16-24(30)25(26(31)27-10-11-28-12-14-33-15-13-28)23(18-32-2)29(19)17-21-8-5-7-20-6-3-4-9-22(20)21/h3-9,16H,10-15,17-18H2,1-2H3,(H,27,31)
• InChIKey: DXPWLJWFCPFAPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-6-methyl-N-[2-(morpholin-4-yl)ethyl]-1-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(methoxymethyl)-6-methyl-N-[2-(morpholin-4-yl)ethyl]-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carboxamide
• 别名: 2-(methoxymethyl)-6-methyl-N-[2-(4-morpholinyl)ethyl]-1-(1-naphthylmethyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.367009
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8702335
• LogD (pH = 7.4): 2.1696978
• Log P: 2.175232
• 摩尔折射率: 131.7938 cm^3
• 极化性: 50.68327 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.45
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7