3-[(4-methoxyphenyl)methyl]-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 334366
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c1(C(=O)NC(c2nc3c([nH]2)ccc(c3)C)C)cc(no1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1noc(c1)C(=O)NC(c1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C22H22N4O3/c1-13-4-9-18-19(10-13)25-21(24-18)14(2)23-22(27)20-12-16(26-29-20)11-15-5-7-17(28-3)8-6-15/h4-10,12,14H,11H2,1-3H3,(H,23,27)(H,24,25)
• InChIKey: HMAYUYDWUIEAGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,2-oxazole-5-carboxamide
• 别名: 3-(4-methoxybenzyl)-N-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.2817955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0619614
• LogD (pH = 7.4): 3.3019512
• Log P: 3.3062308
• 摩尔折射率: 109.5144 cm^3
• 极化性: 42.374905 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.83
• LOG S: -5.92
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5