1-benzyl-5-methanesulfonamido-N,2-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 527411
• 分子式: C23H25N5O4S
• 平均质量: 467.5407
• 单一同位素质量: 467.16272531
• SMILES: n1(c2c(C(=O)N(Cc3onc(c3)C)C)cc(NS(=O)(=O)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1cc(cc2c1n(Cc1ccccc1)c(n2)C)NS(=O)(=O)C)C
• InChI: InChI=1S/C23H25N5O4S/c1-15-10-19(32-25-15)14-27(3)23(29)20-11-18(26-33(4,30)31)12-21-22(20)28(16(2)24-21)13-17-8-6-5-7-9-17/h5-12,26H,13-14H2,1-4H3
• InChIKey: KOSLATNEFXXCOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60121584
• LogD (pH = 7.4): 1.0618963
• Log P: 1.1422393
• 摩尔折射率: 124.9971 cm^3
• 极化性: 48.77832 Å^3
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.202191

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.08
• LOG S: -5.76
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 6