N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]-N-methyl-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 358787
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1n(ccn1)CC)C)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C23H24N4O3/c1-4-27-12-11-24-21(27)15-26(2)23(28)17-7-10-19-20(14-17)30-22(25-19)13-16-5-8-18(29-3)9-6-16/h5-12,14H,4,13,15H2,1-3H3
• InChIKey: YWJGVROGODSQPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]-N-methyl-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]-N-methyl-1,3-benzoxazole-6-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-(4-methoxybenzyl)-N-methyl-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1429567
• LogD (pH = 7.4): 2.660587
• Log P: 2.6772447
• 摩尔折射率: 113.7604 cm^3
• 极化性: 44.220432 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.43
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5