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

• ChemBase编号: 832940
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: c1(nc2c(n1C(C)C)ccc(S(=O)(=O)NC(C)C)c2)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nc2c(n1C(C)C)ccc(c2)S(=O)(=O)NC(C)C
• InChI: InChI=1S/C18H23N3O4S/c1-11(2)20-26(23,24)14-6-7-16-15(9-14)19-18(21(16)12(3)4)17-8-5-13(10-22)25-17/h5-9,11-12,20,22H,10H2,1-4H3
• InChIKey: VJYQFHJRHPPSKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.855191
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.097032
• LogD (pH = 7.4): 2.0959713
• Log P: 2.097321
• 摩尔折射率: 109.4405 cm^3
• 极化性: 40.495182 Å^3
• 极化表面积: 97.36 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: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -4.22
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 5