N-(3-methoxy-4-methylphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 625133
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(N1CC(OCCC1)CN1CCCCC1)Nc1cc(c(cc1)C)OC
• Canonical SMILES: COc1cc(ccc1C)NC(=O)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C20H31N3O3/c1-16-7-8-17(13-19(16)25-2)21-20(24)23-11-6-12-26-18(15-23)14-22-9-4-3-5-10-22/h7-8,13,18H,3-6,9-12,14-15H2,1-2H3,(H,21,24)
• InChIKey: OVSWNHQZYJCXBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxy-4-methylphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(3-methoxy-4-methylphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(3-methoxy-4-methylphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.377638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4417024
• LogD (pH = 7.4): 1.3058231
• Log P: 2.4507499
• 摩尔折射率: 104.6667 cm^3
• 极化性: 39.80465 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.34
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4