(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[2-(2-methoxy-4-methylphenoxy)ethyl]amine

• ChemBase编号: 321303
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: O1c2c(OCC1CNCCOc1c(cc(cc1)C)OC)cccc2
• Canonical SMILES: COc1cc(C)ccc1OCCNCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H23NO4/c1-14-7-8-17(19(11-14)21-2)22-10-9-20-12-15-13-23-16-5-3-4-6-18(16)24-15/h3-8,11,15,20H,9-10,12-13H2,1-2H3
• InChIKey: JXJLMHAOIVSORA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[2-(2-methoxy-4-methylphenoxy)ethyl]amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[2-(2-methoxy-4-methylphenoxy)ethyl]amine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[2-(2-methoxy-4-methylphenoxy)ethyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21341823
• LogD (pH = 7.4): 1.77304
• Log P: 3.1815417
• 摩尔折射率: 91.4666 cm^3
• 极化性: 36.240807 Å^3
• 极化表面积: 48.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -3.84
• 极化表面积: 48.95 Å^2
• 可自由旋转的化学键: 7