5-benzenesulfonamido-N-(1,4-dioxan-2-ylmethyl)-1-ethyl-2-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 372931
• 分子式: C22H26N4O5S
• 平均质量: 458.53064
• 单一同位素质量: 458.16239095
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NCC3OCCOC3)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C22H26N4O5S/c1-3-26-15(2)24-20-12-16(25-32(28,29)18-7-5-4-6-8-18)11-19(21(20)26)22(27)23-13-17-14-30-9-10-31-17/h4-8,11-12,17,25H,3,9-10,13-14H2,1-2H3,(H,23,27)
• InChIKey: BCPASTBOZWPIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzenesulfonamido-N-(1,4-dioxan-2-ylmethyl)-1-ethyl-2-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-benzenesulfonamido-N-(1,4-dioxan-2-ylmethyl)-3-ethyl-2-methyl-1,3-benzodiazole-4-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-1-ethyl-2-methyl-5-[(phenylsulfonyl)amino]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5775805
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7533927
• LogD (pH = 7.4): 1.1044523
• Log P: 1.1839824
• 摩尔折射率: 119.65 cm^3
• 极化性: 47.59371 Å^3
• 极化表面积: 111.55 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: 7
• 质子供体: 2
• Log P: 2.28
• LOG S: -4.03
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 5