2-[(3-{[2-(1H-imidazol-1-yl)ethyl]sulfamoyl}phenyl)formamido]-N,N-dimethylacetamide

• ChemBase编号: 600531
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(=O)N(C)C)ccc1)NCCn1cncc1
• Canonical SMILES: O=C(N(C)C)CNC(=O)c1cccc(c1)S(=O)(=O)NCCn1cncc1
• InChI: InChI=1S/C16H21N5O4S/c1-20(2)15(22)11-18-16(23)13-4-3-5-14(10-13)26(24,25)19-7-9-21-8-6-17-12-21/h3-6,8,10,12,19H,7,9,11H2,1-2H3,(H,18,23)
• InChIKey: KGSNPCNXKAEURH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[2-(1H-imidazol-1-yl)ethyl]sulfamoyl}phenyl)formamido]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(3-{[2-(imidazol-1-yl)ethyl]sulfamoyl}phenyl)formamido]-N,N-dimethylacetamide
• 别名: N-[2-(dimethylamino)-2-oxoethyl]-3-({[2-(1H-imidazol-1-yl)ethyl]amino}sulfonyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.878952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.629122
• LogD (pH = 7.4): -1.1660417
• Log P: -1.0974113
• 摩尔折射率: 96.7284 cm^3
• 极化性: 37.203022 Å^3
• 极化表面积: 113.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.48
• 极化表面积: 113.4 Å^2
• 可自由旋转的化学键: 7