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

• ChemBase编号: 720481
• 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)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: Cc1ccc(cc1)OCc1c(C(=O)NC2CCCCCCC2)c(=O)cc(n1CCN1CCOCC1)C
• InChI: InChI=1S/C29H41N3O4/c1-22-10-12-25(13-11-22)36-21-26-28(29(34)30-24-8-6-4-3-5-7-9-24)27(33)20-23(2)32(26)15-14-31-16-18-35-19-17-31/h10-13,20,24H,3-9,14-19,21H2,1-2H3,(H,30,34)
• InChIKey: QLAVSFYOVNYEBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.229901
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7848313
• LogD (pH = 7.4): 4.339558
• Log P: 4.3541365
• 摩尔折射率: 145.4971 cm^3
• 极化性: 55.251003 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: 3.84
• LOG S: -4.55
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8