N-[4-methoxy-3-(2-methoxyacetamido)phenyl]-4-methyl-1,4-diazepane-1-carboxamide

• ChemBase编号: 314214
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: C(=O)(N1CCN(CCC1)C)Nc1cc(NC(=O)COC)c(cc1)OC
• Canonical SMILES: COCC(=O)Nc1cc(ccc1OC)NC(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C17H26N4O4/c1-20-7-4-8-21(10-9-20)17(23)18-13-5-6-15(25-3)14(11-13)19-16(22)12-24-2/h5-6,11H,4,7-10,12H2,1-3H3,(H,18,23)(H,19,22)
• InChIKey: VKGCVZYVFBBPGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.514866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3471768
• LogD (pH = 7.4): -0.5811139
• Log P: 0.13775966
• 摩尔折射率: 98.0862 cm^3
• 极化性: 36.32079 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5