2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 489967
• 分子式: C29H41N3O4
• 平均质量: 495.65354
• 单一同位素质量: 495.30970681
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccc(cc1)OC)CC)C(=O)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: CCc1c(C(=O)NCC2(CCCCCC2)N2CCOCC2)c(=O)cc(n1Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C29H41N3O4/c1-4-25-27(26(33)19-22(2)32(25)20-23-9-11-24(35-3)12-10-23)28(34)30-21-29(13-7-5-6-8-14-29)31-15-17-36-18-16-31/h9-12,19H,4-8,13-18,20-21H2,1-3H3,(H,30,34)
• InChIKey: UYMGDGPWZPKWHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-4-oxopyridine-3-carboxamide
• 别名: 2-ethyl-1-(4-methoxybenzyl)-6-methyl-N-{[1-(4-morpholinyl)cycloheptyl]methyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.290864
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.655719
• LogD (pH = 7.4): 3.9887993
• Log P: 4.121998
• 摩尔折射率: 145.5407 cm^3
• 极化性: 55.32422 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: 3.94
• LOG S: -4.47
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6