N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 605483
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: C(=O)(c1cc2c(OCO2)cc1)N(CCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H21NO4/c1-3-14-6-4-5-7-16(14)22-11-10-20(2)19(21)15-8-9-17-18(12-15)24-13-23-17/h4-9,12H,3,10-11,13H2,1-2H3
• InChIKey: ZBPHXVRYHIPNFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4965112
• LogD (pH = 7.4): 3.4965115
• Log P: 3.4965115
• 摩尔折射率: 90.8911 cm^3
• 极化性: 35.02914 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.75
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6