dimethyl({[1-methyl-2-(2-methylpropyl)-7-(thiomorpholine-4-carbonyl)-1H-1,3-benzodiazol-5-yl]sulfamoyl})amine

• ChemBase编号: 864224
• 分子式: C19H29N5O3S2
• 平均质量: 439.59526
• 单一同位素质量: 439.17118181
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)N2CCSCC2)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)N1CCSCC1)C
• InChI: InChI=1S/C19H29N5O3S2/c1-13(2)10-17-20-16-12-14(21-29(26,27)22(3)4)11-15(18(16)23(17)5)19(25)24-6-8-28-9-7-24/h11-13,21H,6-10H2,1-5H3
• InChIKey: YEXAFJFSKNSDOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[1-methyl-2-(2-methylpropyl)-7-(thiomorpholine-4-carbonyl)-1H-1,3-benzodiazol-5-yl]sulfamoyl})amine
• IUPAC传统名: dimethyl({[1-methyl-2-(2-methylpropyl)-7-(thiomorpholine-4-carbonyl)-1,3-benzodiazol-5-yl]sulfamoyl})amine
• 别名: N'-[2-isobutyl-1-methyl-7-(4-thiomorpholinylcarbonyl)-1H-benzimidazol-5-yl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 9.444602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6317906
• LogD (pH = 7.4): 1.0483565
• Log P: 1.0619565
• 摩尔折射率: 117.5656 cm^3
• 极化性: 46.74989 Å^3
• 极化表面积: 87.54 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: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -5.35
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3