methyl 2-(1H-1,3-benzodiazol-5-ylformamido)-2-(3-methylphenyl)acetate

• ChemBase编号: 645033
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: N(C(=O)c1cc2nc[nH]c2cc1)C(C(=O)OC)c1cc(ccc1)C
• Canonical SMILES: COC(=O)C(c1cccc(c1)C)NC(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H17N3O3/c1-11-4-3-5-12(8-11)16(18(23)24-2)21-17(22)13-6-7-14-15(9-13)20-10-19-14/h3-10,16H,1-2H3,(H,19,20)(H,21,22)
• InChIKey: DHAWNPQOJNQGGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1H-1,3-benzodiazol-5-ylformamido)-2-(3-methylphenyl)acetate
• IUPAC传统名: methyl 2-(1H-1,3-benzodiazol-5-ylformamido)-2-(3-methylphenyl)acetate
• 别名: methyl [(1H-benzimidazol-5-ylcarbonyl)amino](3-methylphenyl)acetate

理论计算性质

JChem

• Acid pKa: 11.751203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3116841
• LogD (pH = 7.4): 2.4061396
• Log P: 2.4075484
• 摩尔折射率: 89.1964 cm^3
• 极化性: 35.119858 Å^3
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.91
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5