5-(azepane-1-carbonyl)-N-[1-(furan-2-yl)ethyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 761540
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(c1occc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCCC1)C(C)C)NC(c1ccco1)C
• InChI: InChI=1S/C22H29N3O4/c1-15(2)25-13-17(21(27)23-16(3)19-9-8-12-29-19)20(26)18(14-25)22(28)24-10-6-4-5-7-11-24/h8-9,12-16H,4-7,10-11H2,1-3H3,(H,23,27)
• InChIKey: VNXZCNSZHRKWGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-N-[1-(furan-2-yl)ethyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-[1-(furan-2-yl)ethyl]-1-isopropyl-4-oxopyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-N-[1-(2-furyl)ethyl]-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.903989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1580403
• LogD (pH = 7.4): 2.15804
• Log P: 2.1580412
• 摩尔折射率: 110.7269 cm^3
• 极化性: 42.04941 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -4.95
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 4