N-ethyl-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 336945
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: C(=O)(c1cc2c(OCCO2)cc1)N(CCOc1c(C)cccc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)OCCO2)CCOc1ccccc1C
• InChI: InChI=1S/C20H23NO4/c1-3-21(10-11-23-17-7-5-4-6-15(17)2)20(22)16-8-9-18-19(14-16)25-13-12-24-18/h4-9,14H,3,10-13H2,1-2H3
• InChIKey: PRGMJACAUFZZSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-ethyl-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2986495
• LogD (pH = 7.4): 3.2986498
• Log P: 3.2986498
• 摩尔折射率: 96.2292 cm^3
• 极化性: 36.871773 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: 4.06
• LOG S: -5.15
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6