5-(azepane-1-carbonyl)-1-(butan-2-yl)-4-oxo-N-[(4-phenyloxan-4-yl)methyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 846568
• 分子式: C29H39N3O4
• 平均质量: 493.63766
• 单一同位素质量: 493.29405674
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC1(c2ccccc2)CCOCC1)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCC2(CCOCC2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C29H39N3O4/c1-3-22(2)32-19-24(26(33)25(20-32)28(35)31-15-9-4-5-10-16-31)27(34)30-21-29(13-17-36-18-14-29)23-11-7-6-8-12-23/h6-8,11-12,19-20,22H,3-5,9-10,13-18,21H2,1-2H3,(H,30,34)
• InChIKey: ITPJSIBPRRLWDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-1-(butan-2-yl)-4-oxo-N-[(4-phenyloxan-4-yl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-4-oxo-N-[(4-phenyloxan-4-yl)methyl]-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-sec-butyl-4-oxo-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.437562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4128594
• LogD (pH = 7.4): 3.4128606
• Log P: 3.4128606
• 摩尔折射率: 141.6152 cm^3
• 极化性: 54.333744 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -5.56
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6