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

• ChemBase编号: 353895
• 分子式: C22H23N5O4S
• 平均质量: 453.51412
• 单一同位素质量: 453.14707524
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NCc3onc(c3)C)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)NCc1onc(c1)C
• InChI: InChI=1S/C22H23N5O4S/c1-4-27-15(3)24-20-12-16(26-32(29,30)18-8-6-5-7-9-18)11-19(21(20)27)22(28)23-13-17-10-14(2)25-31-17/h5-12,26H,4,13H2,1-3H3,(H,23,28)
• InChIKey: QHJOSBVUKOXPET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 119.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.577389
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.101811
• LogD (pH = 7.4): 1.4506885
• Log P: 1.5304053
• 摩尔折射率: 120.3854 cm^3
• 极化性: 46.9039 Å^3

Provided by Chembridge

• 极化表面积: 119.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 2
• Log P: 2.78
• LOG S: -5.11