N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[N-(3-methylphenyl)methanesulfonamido]acetamide

• ChemBase编号: 508826
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: S(=O)(=O)(N(CC(=O)NCc1nc2c([nH]1)ccc(c2)C)c1cc(ccc1)C)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1cccc(c1)C)NCc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C19H22N4O3S/c1-13-5-4-6-15(9-13)23(27(3,25)26)12-19(24)20-11-18-21-16-8-7-14(2)10-17(16)22-18/h4-10H,11-12H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: BRIYAPDMRDDBNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• IUPAC传统名: N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• 别名: N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-2-[(3-methylphenyl)(methylsulfonyl)amino]acetamide

理论计算性质

JChem

• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.722218
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3009704
• LogD (pH = 7.4): 1.5705407
• Log P: 1.5755184
• 摩尔折射率: 103.3739 cm^3
• 极化性: 41.63915 Å^3

Provided by Chembridge

• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.29