(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)amine

• ChemBase编号: 725303
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: c12c(OCCCO1)ccc(c2)CNCc1c(c(OC)ccc1)OCCN(C)C
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CNCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H30N2O4/c1-24(2)10-13-28-22-18(6-4-7-20(22)25-3)16-23-15-17-8-9-19-21(14-17)27-12-5-11-26-19/h4,6-9,14,23H,5,10-13,15-16H2,1-3H3
• InChIKey: DZIBFQPYBWTPIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)amine
• IUPAC传统名: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)amine
• 别名: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl){2-[2-(dimethylamino)ethoxy]-3-methoxybenzyl}amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0633838
• LogD (pH = 7.4): 0.37426084
• Log P: 2.5324621
• 摩尔折射率: 110.6869 cm^3
• 极化性: 43.362244 Å^3
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.15
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 9