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

• ChemBase编号: 635017
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: n1c(oc2c1ccc(C(=O)NCc1nc(ccc1)C)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C23H21N3O3/c1-15-4-3-5-18(25-15)14-24-23(27)17-8-11-20-21(13-17)29-22(26-20)12-16-6-9-19(28-2)10-7-16/h3-11,13H,12,14H2,1-2H3,(H,24,27)
• InChIKey: MKNWNXSIQBMQPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.301127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8272076
• LogD (pH = 7.4): 2.9123535
• Log P: 2.9135578
• 摩尔折射率: 108.849 cm^3
• 极化性: 42.830715 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 3.65
• LOG S: -5.99
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5