N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 362568
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3c(OCO3)cc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(C1CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H20N2O4/c1-3-16-19-11(2)17(24-16)18(21)20(13-5-6-13)9-12-4-7-14-15(8-12)23-10-22-14/h4,7-8,13H,3,5-6,9-10H2,1-2H3
• InChIKey: CRWNSTJXZIEPCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.901372
• LogD (pH = 7.4): 1.9013726
• Log P: 1.9013727
• 摩尔折射率: 86.7665 cm^3
• 极化性: 33.261654 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.46
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5