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

• ChemBase编号: 525001
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1c(cncc1)C)C)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C24H23N3O3/c1-16-14-25-11-10-19(16)15-27(2)24(28)18-6-9-21-22(13-18)30-23(26-21)12-17-4-7-20(29-3)8-5-17/h4-11,13-14H,12,15H2,1-3H3
• InChIKey: NFSMVZOZMMNIFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(4-methoxybenzyl)-N-methyl-N-[(3-methyl-4-pyridinyl)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): 3.1622164
• LogD (pH = 7.4): 3.4324567
• Log P: 3.4378133
• 摩尔折射率: 114.7176 cm^3
• 极化性: 44.672638 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 3.3
• LOG S: -4.3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5