N-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase编号: 444243
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: C(=O)(N1CC(O)COCC1)Nc1cc(C(=O)NC2CC2)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCOCC(C1)O)C(=O)NC1CC1
• InChI: InChI=1S/C17H23N3O5/c1-24-15-5-2-11(16(22)18-12-3-4-12)8-14(15)19-17(23)20-6-7-25-10-13(21)9-20/h2,5,8,12-13,21H,3-4,6-7,9-10H2,1H3,(H,18,22)(H,19,23)
• InChIKey: VJYOECIEISAHEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• 别名: N-{5-[(cyclopropylamino)carbonyl]-2-methoxyphenyl}-6-hydroxy-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.682042
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.14186347
• LogD (pH = 7.4): -0.14188454
• Log P: -0.14186299
• 摩尔折射率: 92.0776 cm^3
• 极化性: 34.5402 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.78
• LOG S: -2.39
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 4