2-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 446879
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: n1c(cc(o1)CN(C(=O)Cc1cc2c(OCO2)cc1)C)c1cnccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1cccnc1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N3O4/c1-22(11-15-9-16(21-26-15)14-3-2-6-20-10-14)19(23)8-13-4-5-17-18(7-13)25-12-24-17/h2-7,9-10H,8,11-12H2,1H3
• InChIKey: JXLIROQZWDJKIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6830455
• LogD (pH = 7.4): 1.6988537
• Log P: 1.69906
• 摩尔折射率: 93.2875 cm^3
• 极化性: 37.000717 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.45
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5