N-[3-(2-methoxyacetamido)-2-methylphenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

• ChemBase编号: 607290
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1c(c(NC(=O)COC)ccc1)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)N1CCC(=O)NCC1C
• InChI: InChI=1S/C17H24N4O4/c1-11-9-18-15(22)7-8-21(11)17(24)20-14-6-4-5-13(12(14)2)19-16(23)10-25-3/h4-6,11H,7-10H2,1-3H3,(H,18,22)(H,19,23)(H,20,24)
• InChIKey: JMYAZRKGFLENJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxyacetamido)-2-methylphenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-[3-(2-methoxyacetamido)-2-methylphenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• 别名: N-{3-[(methoxyacetyl)amino]-2-methylphenyl}-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.757645
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.27855253
• LogD (pH = 7.4): 0.27855077
• Log P: 0.27855256
• 摩尔折射率: 95.7014 cm^3
• 极化性: 35.275295 Å^3
• 极化表面积: 99.77 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: 3
• Log P: -0.64
• LOG S: -2.5
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4