5-benzenesulfonamido-1-ethyl-2-methyl-N-[3-(morpholin-4-yl)propyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 314007
• 分子式: C24H31N5O4S
• 平均质量: 485.59904
• 单一同位素质量: 485.2096755
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NCCCN3CCOCC3)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C24H31N5O4S/c1-3-29-18(2)26-22-17-19(27-34(31,32)20-8-5-4-6-9-20)16-21(23(22)29)24(30)25-10-7-11-28-12-14-33-15-13-28/h4-6,8-9,16-17,27H,3,7,10-15H2,1-2H3,(H,25,30)
• InChIKey: CBYCWMCVVLFJNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.670722
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.63131815
• LogD (pH = 7.4): 1.0415094
• Log P: 0.9757023
• 摩尔折射率: 131.8208 cm^3
• 极化性: 52.088932 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.17
• LOG S: -3.56
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7