N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[(4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 409964
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(C(=O)N(Cc2cc3c(OCO3)cc2)Cc2ccc(cc2)C)ncoc1C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)c1ncoc1C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20N2O4/c1-14-3-5-16(6-4-14)10-23(21(24)20-15(2)25-12-22-20)11-17-7-8-18-19(9-17)27-13-26-18/h3-9,12H,10-11,13H2,1-2H3
• InChIKey: VNGICLWSNITCCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3841424
• LogD (pH = 7.4): 3.3841424
• Log P: 3.3841424
• 摩尔折射率: 100.4502 cm^3
• 极化性: 38.023056 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: 2.97
• LOG S: -4.39
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5