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

• ChemBase编号: 599329
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(C(=O)N(Cc2cnccc2)Cc2cc3c(OCO3)cc2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C20H19N3O4/c1-2-16-9-19(27-22-16)20(24)23(12-15-4-3-7-21-10-15)11-14-5-6-17-18(8-14)26-13-25-17/h3-10H,2,11-13H2,1H3
• InChIKey: XPEREYYVOJGOEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.169947
• LogD (pH = 7.4): 2.2411888
• Log P: 2.242198
• 摩尔折射率: 98.3029 cm^3
• 极化性: 37.22267 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.38
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6