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

• ChemBase编号: 484116
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: n1c(oc2c1ccc(C(=O)N(CCc1cn(nc1)C)C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C24H26N4O4/c1-27(10-9-17-14-25-28(2)15-17)24(29)18-6-7-19-21(13-18)32-23(26-19)12-16-5-8-20(30-3)22(11-16)31-4/h5-8,11,13-15H,9-10,12H2,1-4H3
• InChIKey: NULWDWWKMYVOQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7008097
• LogD (pH = 7.4): 2.700913
• Log P: 2.7009141
• 摩尔折射率: 131.9549 cm^3
• 极化性: 46.737564 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.88
• LOG S: -4.86
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6