(2H-1,3-benzodioxol-5-ylmethyl)[2-(2,6-dimethoxyphenoxy)ethyl]amine

• ChemBase编号: 325839
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: c1(c(OC)cccc1OC)OCCNCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cccc(c1OCCNCc1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C18H21NO5/c1-20-15-4-3-5-16(21-2)18(15)22-9-8-19-11-13-6-7-14-17(10-13)24-12-23-14/h3-7,10,19H,8-9,11-12H2,1-2H3
• InChIKey: JWUCDQOVLBMVAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)[2-(2,6-dimethoxyphenoxy)ethyl]amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)[2-(2,6-dimethoxyphenoxy)ethyl]amine
• 别名: (1,3-benzodioxol-5-ylmethyl)[2-(2,6-dimethoxyphenoxy)ethyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.53258055
• LogD (pH = 7.4): 0.9705568
• Log P: 2.4835353
• 摩尔折射率: 88.5515 cm^3
• 极化性: 35.15747 Å^3
• 极化表面积: 58.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.68
• 极化表面积: 58.18 Å^2
• 可自由旋转的化学键: 8