N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 695218
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3c(OCO3)cc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(C1CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H22N2O4/c1-12(2)7-14-9-18(25-20-14)19(22)21(15-4-5-15)10-13-3-6-16-17(8-13)24-11-23-16/h3,6,8-9,12,15H,4-5,7,10-11H2,1-2H3
• InChIKey: XSWZSDFVWVPAMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-3-isobutylisoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.932549
• LogD (pH = 7.4): 2.9325497
• Log P: 2.9325497
• 摩尔折射率: 92.208 cm^3
• 极化性: 35.169373 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.21
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6