N-(4-methoxy-2-methylphenyl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

• ChemBase编号: 422804
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCC(=O)NCC1C
• InChI: InChI=1S/C15H21N3O3/c1-10-8-12(21-3)4-5-13(10)17-15(20)18-7-6-14(19)16-9-11(18)2/h4-5,8,11H,6-7,9H2,1-3H3,(H,16,19)(H,17,20)
• InChIKey: SMTOPMJCWTXDKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• 别名: N-(4-methoxy-2-methylphenyl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.890323
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0572925
• LogD (pH = 7.4): 1.0572923
• Log P: 1.0572925
• 摩尔折射率: 80.8482 cm^3
• 极化性: 30.339508 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.59
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2