N-cyclopropyl-3-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 594624
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CC2)ccc1)N(CCn1c(ncc1)C)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(CCn1ccnc1C)C)NC1CC1
• InChI: InChI=1S/C17H22N4O3S/c1-13-18-8-9-21(13)11-10-20(2)25(23,24)16-5-3-4-14(12-16)17(22)19-15-6-7-15/h3-5,8-9,12,15H,6-7,10-11H2,1-2H3,(H,19,22)
• InChIKey: XMDUVTZEMUYJEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-3-{methyl[2-(2-methylimidazol-1-yl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-3-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.113897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41515845
• LogD (pH = 7.4): 0.3552446
• Log P: 0.59650123
• 摩尔折射率: 95.5768 cm^3
• 极化性: 36.968613 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.65
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6