N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 388112
• 分子式: C19H28ClN3O3
• 平均质量: 381.89692
• 单一同位素质量: 381.18191945
• SMILES: C(=O)(Nc1c(cc(cc1C)Cl)C)N1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: Clc1cc(C)c(c(c1)C)NC(=O)N1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C19H28ClN3O3/c1-14-10-16(20)11-15(2)18(14)21-19(24)23-4-3-7-26-17(13-23)12-22-5-8-25-9-6-22/h10-11,17H,3-9,12-13H2,1-2H3,(H,21,24)
• InChIKey: MJPBVMKOIKZLMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.745306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7552559
• LogD (pH = 7.4): 2.620388
• Log P: 2.6570206
• 摩尔折射率: 104.982 cm^3
• 极化性: 39.793518 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 2.22
• LOG S: -3.88
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3