N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 861205
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1cc(C#N)c(cc1)OC
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1ccc(c(c1)C#N)OC
• InChI: InChI=1S/C15H19N3O4/c1-21-14-3-2-13(6-12(14)7-16)17-15(20)18-4-5-22-10-11(8-18)9-19/h2-3,6,11,19H,4-5,8-10H2,1H3,(H,17,20)
• InChIKey: JTNLVBKSJHYGPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.631422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16837108
• LogD (pH = 7.4): 0.16837084
• Log P: 0.16837108
• 摩尔折射率: 81.5001 cm^3
• 极化性: 30.548212 Å^3
• 极化表面积: 94.82 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: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.08
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 3