N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 357051
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)NC(Cn1cncc1)c1ccccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)[nH]2)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C19H17N5O2/c25-18(14-6-7-15-16(10-14)23-19(26)22-15)21-17(11-24-9-8-20-12-24)13-4-2-1-3-5-13/h1-10,12,17H,11H2,(H,21,25)(H2,22,23,26)
• InChIKey: GTRKGEPKWXGCDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.509392
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3797411
• LogD (pH = 7.4): 1.8441433
• Log P: 1.9108928
• 摩尔折射率: 100.1932 cm^3
• 极化性: 36.283463 Å^3
• 极化表面积: 88.05 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: 3
• 质子供体: 3
• Log P: 1.74
• LOG S: -3.22
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 5