N-(5-chloro-2-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 596632
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: C(=O)(N1CC(OCCC1)CN1CCCC1)Nc1cc(ccc1C)Cl
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)N1CCCOC(C1)CN1CCCC1)C
• InChI: InChI=1S/C18H26ClN3O2/c1-14-5-6-15(19)11-17(14)20-18(23)22-9-4-10-24-16(13-22)12-21-7-2-3-8-21/h5-6,11,16H,2-4,7-10,12-13H2,1H3,(H,20,23)
• InChIKey: LZWQACABKGKBDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(5-chloro-2-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(5-chloro-2-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.231298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21390338
• LogD (pH = 7.4): 1.5081652
• Log P: 2.7678971
• 摩尔折射率: 98.4073 cm^3
• 极化性: 37.317696 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3