4-(2-methoxyacetyl)-N-[3-(methylsulfamoyl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 337098
• 分子式: C16H24N4O5S
• 平均质量: 384.45056
• 单一同位素质量: 384.14674089
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CCN(C(=O)COC)CCC2)ccc1)NC
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1cccc(c1)S(=O)(=O)NC
• InChI: InChI=1S/C16H24N4O5S/c1-17-26(23,24)14-6-3-5-13(11-14)18-16(22)20-8-4-7-19(9-10-20)15(21)12-25-2/h3,5-6,11,17H,4,7-10,12H2,1-2H3,(H,18,22)
• InChIKey: QMGAEWGNLITNRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyacetyl)-N-[3-(methylsulfamoyl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(2-methoxyacetyl)-N-[3-(methylsulfamoyl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-(methoxyacetyl)-N-{3-[(methylamino)sulfonyl]phenyl}-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.032379
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.88568956
• LogD (pH = 7.4): -0.88657427
• Log P: -0.8856783
• 摩尔折射率: 98.0858 cm^3
• 极化性: 37.644066 Å^3
• 极化表面积: 108.05 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: 5
• 质子供体: 2
• Log P: -1.05
• LOG S: -2.42
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 4