6-(azepan-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 731723
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CCCCCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCCCC1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H25N5O2/c1-13(2)18-21-15(22-25-18)12-20-17(24)14-7-8-16(19-11-14)23-9-5-3-4-6-10-23/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,20,24)
• InChIKey: MALDKDDSWBSCDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(azepan-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(azepan-1-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(1-azepanyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.193636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1170502
• LogD (pH = 7.4): 3.2060504
• Log P: 3.2073183
• 摩尔折射率: 97.7428 cm^3
• 极化性: 35.74364 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.34
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4