2-(2H-1,3-benzodioxol-5-yloxy)-N-methyl-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 513860
• 分子式: C16H17NO4S
• 平均质量: 319.37548
• 单一同位素质量: 319.08782903
• SMILES: C(=O)(N(Cc1cscc1)C)C(Oc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(N(Cc1cscc1)C)C(Oc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C16H17NO4S/c1-11(16(18)17(2)8-12-5-6-22-9-12)21-13-3-4-14-15(7-13)20-10-19-14/h3-7,9,11H,8,10H2,1-2H3
• InChIKey: OMBNRRHFGYQTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-methyl-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-methyl-N-(thiophen-3-ylmethyl)propanamide
• 别名: 2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 17.279694
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.63088
• LogD (pH = 7.4): 2.63088
• Log P: 2.63088
• 摩尔折射率: 82.2006 cm^3
• 极化性: 32.170357 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: 2.32
• LOG S: -3.51
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5