6-hydroxy-N-[2-(3-methylphenoxy)phenyl]-1,4-oxazepane-4-carboxamide

• ChemBase编号: 604004
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C(=O)(N1CC(O)COCC1)Nc1c(Oc2cc(ccc2)C)cccc1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccccc1Oc1cccc(c1)C
• InChI: InChI=1S/C19H22N2O4/c1-14-5-4-6-16(11-14)25-18-8-3-2-7-17(18)20-19(23)21-9-10-24-13-15(22)12-21/h2-8,11,15,22H,9-10,12-13H2,1H3,(H,20,23)
• InChIKey: YIFCPBHWALDFFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-N-[2-(3-methylphenoxy)phenyl]-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-hydroxy-N-[2-(3-methylphenoxy)phenyl]-1,4-oxazepane-4-carboxamide
• 别名: 6-hydroxy-N-[2-(3-methylphenoxy)phenyl]-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.742528
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4896357
• LogD (pH = 7.4): 2.489617
• Log P: 2.489636
• 摩尔折射率: 95.7101 cm^3
• 极化性: 36.393494 Å^3
• 极化表面积: 71.03 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: 2
• Log P: 2.15
• LOG S: -3.53
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 3