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

• ChemBase编号: 375937
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: n1c(oc2c1ccc(C(=O)NCc1nc(ccc1)C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C24H23N3O4/c1-15-5-4-6-18(26-15)14-25-24(28)17-8-9-19-21(13-17)31-23(27-19)12-16-7-10-20(29-2)22(11-16)30-3/h4-11,13H,12,14H2,1-3H3,(H,25,28)
• InChIKey: WOZBESAZEXVGEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.301102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6695364
• LogD (pH = 7.4): 2.7546823
• Log P: 2.7558866
• 摩尔折射率: 115.3122 cm^3
• 极化性: 45.347458 Å^3
• 极化表面积: 86.48 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: 1
• Log P: 3.39
• LOG S: -5.93
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5