N-(6-chloro-2-methylpyridin-3-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 484569
• 分子式: C16H20ClN5O2
• 平均质量: 349.8153
• 单一同位素质量: 349.13055259
• SMILES: C(=O)(N1CC(Cn2nccc2)OCCC1)Nc1c(nc(cc1)Cl)C
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Nc1ccc(nc1C)Cl
• InChI: InChI=1S/C16H20ClN5O2/c1-12-14(4-5-15(17)19-12)20-16(23)21-7-3-9-24-13(10-21)11-22-8-2-6-18-22/h2,4-6,8,13H,3,7,9-11H2,1H3,(H,20,23)
• InChIKey: ADUSWDSOVWORFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-chloro-2-methylpyridin-3-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(6-chloro-2-methylpyridin-3-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(6-chloro-2-methylpyridin-3-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.284675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1933428
• LogD (pH = 7.4): 1.1934824
• Log P: 1.1934897
• 摩尔折射率: 104.2943 cm^3
• 极化性: 34.78096 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.93
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3