3-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 694325
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C1(C(=O)N(Cc2n[nH]c(c2)CCC)C)ON=C(C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)C1ON=C(C1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H24N4O4/c1-3-4-14-9-16(22-21-14)11-24(2)20(25)19-10-15(23-28-19)7-13-5-6-17-18(8-13)27-12-26-17/h5-6,8-9,19H,3-4,7,10-12H2,1-2H3,(H,21,22)
• InChIKey: HJQTZWNWRILYBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.05
• LOG S: -3.52
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 102.6259 cm^3
• 极化性: 39.46803 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.354482
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.494861
• LogD (pH = 7.4): 2.4967418
• Log P: 2.4967659