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

• ChemBase编号: 491723
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(ncc(C(=O)NCCCc2ncccc2)cc1)N1CCCOCC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCOCCC1)NCCCc1ccccn1
• InChI: InChI=1S/C19H24N4O2/c24-19(21-10-3-6-17-5-1-2-9-20-17)16-7-8-18(22-15-16)23-11-4-13-25-14-12-23/h1-2,5,7-9,15H,3-4,6,10-14H2,(H,21,24)
• InChIKey: BUWCKRWSEZUTCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.611516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3550338
• LogD (pH = 7.4): 1.4859697
• Log P: 1.4877969
• 摩尔折射率: 97.9461 cm^3
• 极化性: 36.795563 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: 1.59
• LOG S: -4.88
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6