N-(2H-1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 733000
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1onc(c1)C(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C21H21N3O4/c1-2-4-17-10-18(23-28-17)21(25)24(13-16-5-3-8-22-11-16)12-15-6-7-19-20(9-15)27-14-26-19/h3,5-11H,2,4,12-14H2,1H3
• InChIKey: MEMOITVYDTWXQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-3-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9705431
• LogD (pH = 7.4): 3.0417843
• Log P: 3.0427935
• 摩尔折射率: 103.1097 cm^3
• 极化性: 39.059696 Å^3
• 极化表面积: 77.69 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: 0
• Log P: 2.46
• LOG S: -2.76
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7