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

• ChemBase编号: 366722
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1n(ccn1)C)C)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C22H22N4O3/c1-25-11-10-23-20(25)14-26(2)22(27)16-6-9-18-19(13-16)29-21(24-18)12-15-4-7-17(28-3)8-5-15/h4-11,13H,12,14H2,1-3H3
• InChIKey: SMWCERDDNOMLEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(4-methoxybenzyl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)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): 1.7717104
• LogD (pH = 7.4): 2.3027658
• Log P: 2.3204367
• 摩尔折射率: 109.0118 cm^3
• 极化性: 42.3792 Å^3
• 极化表面积: 73.39 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: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -4.16
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5