6-(2-methyl-1,4-oxazepan-4-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 493107
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CC(OCCC1)C
• Canonical SMILES: CC1OCCCN(C1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C20H26N4O2/c1-16-15-24(12-5-13-26-16)19-9-8-17(14-23-19)20(25)22-11-4-7-18-6-2-3-10-21-18/h2-3,6,8-10,14,16H,4-5,7,11-13,15H2,1H3,(H,22,25)
• InChIKey: LIWVTQXCPSEJNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methyl-1,4-oxazepan-4-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(2-methyl-1,4-oxazepan-4-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(2-methyl-1,4-oxazepan-4-yl)-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.610977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7721027
• LogD (pH = 7.4): 1.9025524
• Log P: 1.904372
• 摩尔折射率: 102.3649 cm^3
• 极化性: 38.635296 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.16
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6