4-[(3-aminopropyl)sulfamoyl]-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide

• ChemBase编号: 470555
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2ncc[nH]2)C)cc1)NCCCN
• Canonical SMILES: NCCCNS(=O)(=O)c1ccc(cc1)C(=O)N(Cc1[nH]ccn1)C
• InChI: InChI=1S/C15H21N5O3S/c1-20(11-14-17-9-10-18-14)15(21)12-3-5-13(6-4-12)24(22,23)19-8-2-7-16/h3-6,9-10,19H,2,7-8,11,16H2,1H3,(H,17,18)
• InChIKey: PMJZOWLARHTECR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-aminopropyl)sulfamoyl]-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
• IUPAC传统名: 4-[(3-aminopropyl)sulfamoyl]-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
• 别名: 4-{[(3-aminopropyl)amino]sulfonyl}-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 3
• Log P: -1.16
• LOG S: -2.08

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.135987
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.593229
• LogD (pH = 7.4): -3.231714
• Log P: -1.421856
• 摩尔折射率: 91.694 cm^3
• 极化性: 35.623466 Å^3
• 极化表面积: 121.18 Å^2