2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 432322
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1n[nH]c(c1)C)C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C23H24N4O4/c1-14-9-17(26-25-14)13-27(2)23(28)16-6-7-18-20(12-16)31-22(24-18)11-15-5-8-19(29-3)21(10-15)30-4/h5-10,12H,11,13H2,1-4H3,(H,25,26)
• InChIKey: UYUOWQDEXYJNPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3,4-dimethoxybenzyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.482862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5694442
• LogD (pH = 7.4): 2.569608
• Log P: 2.56961
• 摩尔折射率: 116.6114 cm^3
• 极化性: 44.89872 Å^3
• 极化表面积: 93.48 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: 2.46
• LOG S: -5.3
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 5