6-hydroxy-N-[3-(3-phenylpropoxy)phenyl]-1,4-oxazepane-4-carboxamide

• ChemBase编号: 423218
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(N1CC(O)COCC1)Nc1cc(OCCCc2ccccc2)ccc1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1cccc(c1)OCCCc1ccccc1
• InChI: InChI=1S/C21H26N2O4/c24-19-15-23(11-13-26-16-19)21(25)22-18-9-4-10-20(14-18)27-12-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-10,14,19,24H,5,8,11-13,15-16H2,(H,22,25)
• InChIKey: QLOCBKWXTRVOGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-N-[3-(3-phenylpropoxy)phenyl]-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-hydroxy-N-[3-(3-phenylpropoxy)phenyl]-1,4-oxazepane-4-carboxamide
• 别名: 6-hydroxy-N-[3-(3-phenylpropoxy)phenyl]-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.944101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.775959
• LogD (pH = 7.4): 2.7759578
• Log P: 2.775959
• 摩尔折射率: 104.8599 cm^3
• 极化性: 40.014965 Å^3
• 极化表面积: 71.03 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: 2
• Log P: 2.69
• LOG S: -4.2
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6