N-{4-[(2-methoxyethyl)carbamoyl]phenyl}-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

• ChemBase编号: 557443
• 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)Nc1ccc(C(=O)NCCOC)cc1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)NC(=O)N1CCC(=O)NCC1C
• InChI: InChI=1S/C17H24N4O4/c1-12-11-19-15(22)7-9-21(12)17(24)20-14-5-3-13(4-6-14)16(23)18-8-10-25-2/h3-6,12H,7-11H2,1-2H3,(H,18,23)(H,19,22)(H,20,24)
• InChIKey: DAIAAOWYXGRLHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(2-methoxyethyl)carbamoyl]phenyl}-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-{4-[(2-methoxyethyl)carbamoyl]phenyl}-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• 别名: N-(4-{[(2-methoxyethyl)amino]carbonyl}phenyl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.784462
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.271117
• LogD (pH = 7.4): -0.2711185
• Log P: -0.2711168
• 摩尔折射率: 94.3624 cm^3
• 极化性: 35.15034 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.27
• LOG S: -1.97
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5