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

• ChemBase编号: 524817
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: N(C(=O)C1COCC1)(Cc1cc2c(OCO2)cc1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)C1COCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23NO4/c1-15-2-4-16(5-3-15)11-22(21(23)18-8-9-24-13-18)12-17-6-7-19-20(10-17)26-14-25-19/h2-7,10,18H,8-9,11-14H2,1H3
• InChIKey: SWDHRDFNAIRPAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1350095
• LogD (pH = 7.4): 3.1350095
• Log P: 3.1350095
• 摩尔折射率: 98.2883 cm^3
• 极化性: 38.20785 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.31
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5