2-[(3-chlorophenyl)methyl]-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 469275
• 分子式: C19H15ClN4O2
• 平均质量: 366.801
• 单一同位素质量: 366.08835342
• SMILES: n1c(oc2c1ccc(C(=O)NCc1ncc[nH]1)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C19H15ClN4O2/c20-14-3-1-2-12(8-14)9-18-24-15-5-4-13(10-16(15)26-18)19(25)23-11-17-21-6-7-22-17/h1-8,10H,9,11H2,(H,21,22)(H,23,25)
• InChIKey: MAPZSMJVXFJHDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-chlorobenzyl)-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.605652
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.001503
• LogD (pH = 7.4): 2.6097775
• Log P: 2.6348004
• 摩尔折射率: 97.56 cm^3
• 极化性: 38.129646 Å^3
• 极化表面积: 83.81 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: 3.27
• LOG S: -5.5
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5