N-[2-(4-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]methanesulfonamide

• ChemBase编号: 353550
• 分子式: C21H23N5O3S
• 平均质量: 425.50402
• 单一同位素质量: 425.15216062
• SMILES: c1(nc(c(o1)C)CN(Cc1nc2c([nH]1)cccc2)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N5O3S/c1-14-19(12-26(2)13-20-22-17-10-6-7-11-18(17)23-20)24-21(29-14)15-8-4-5-9-16(15)25-30(3,27)28/h4-11,25H,12-13H2,1-3H3,(H,22,23)
• InChIKey: WBZBFKAVQZUVMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]methanesulfonamide
• IUPAC传统名: N-[2-(4-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]methanesulfonamide
• 别名: N-[2-(4-{[(1H-benzimidazol-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.507351
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0393664
• LogD (pH = 7.4): 1.3866253
• Log P: 1.4779074
• 摩尔折射率: 124.5725 cm^3
• 极化性: 46.448444 Å^3
• 极化表面积: 104.12 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: 6
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.17
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 6