2-[2-(dimethylamino)-1,3-thiazol-5-yl]-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase编号: 727787
• 分子式: C18H25N5O2S2
• 平均质量: 407.5534
• 单一同位素质量: 407.14496707
• SMILES: c1(c2sc(nc2)N(C)C)nc2c(n1C(C)C)ccc(S(=O)(=O)NC(C)C)c2
• Canonical SMILES: CC(NS(=O)(=O)c1ccc2c(c1)nc(n2C(C)C)c1cnc(s1)N(C)C)C
• InChI: InChI=1S/C18H25N5O2S2/c1-11(2)21-27(24,25)13-7-8-15-14(9-13)20-17(23(15)12(3)4)16-10-19-18(26-16)22(5)6/h7-12,21H,1-6H3
• InChIKey: PBCBRYYEOVEMHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)-1,3-thiazol-5-yl]-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC传统名: 2-[2-(dimethylamino)-1,3-thiazol-5-yl]-N,1-diisopropyl-1,3-benzodiazole-5-sulfonamide
• 别名: 2-[2-(dimethylamino)-1,3-thiazol-5-yl]-N,1-diisopropyl-1H-benzimidazole-5-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.855671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.331247
• LogD (pH = 7.4): 3.330859
• Log P: 3.3322158
• 摩尔折射率: 119.2506 cm^3
• 极化性: 43.767067 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -5.7
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5