N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 401138
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: n1c(oc2c1ccc(C(=O)NCc1n[nH]c3c1CCC3)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C24H24N4O4/c1-30-20-9-6-14(10-22(20)31-2)11-23-26-18-8-7-15(12-21(18)32-23)24(29)25-13-19-16-4-3-5-17(16)27-28-19/h6-10,12H,3-5,11,13H2,1-2H3,(H,25,29)(H,27,28)
• InChIKey: DMUPJCOHQQSRBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.227784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.918037
• LogD (pH = 7.4): 2.9181504
• Log P: 2.918152
• 摩尔折射率: 119.4777 cm^3
• 极化性: 45.935116 Å^3
• 极化表面积: 102.27 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: 2
• Log P: 3.04
• LOG S: -5.91
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 5