methyl 4-{[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]methyl}benzoate

• ChemBase编号: 403148
• 分子式: C24H34N2O5
• 平均质量: 430.53716
• 单一同位素质量: 430.2467722
• SMILES: C(=O)(c1ccc(cc1)CNCc1cc(c(OCC(CN(CC)CC)O)cc1)OC)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCc1ccc(cc1)C(=O)OC)O)CC
• InChI: InChI=1S/C24H34N2O5/c1-5-26(6-2)16-21(27)17-31-22-12-9-19(13-23(22)29-3)15-25-14-18-7-10-20(11-8-18)24(28)30-4/h7-13,21,25,27H,5-6,14-17H2,1-4H3
• InChIKey: GPFRVSPRDHPVJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]methyl}benzoate
• 别名: methyl 4-[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxybenzyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 14.0790825
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1329267
• LogD (pH = 7.4): -0.03718861
• Log P: 3.0461278
• 摩尔折射率: 122.3491 cm^3
• 极化性: 47.775215 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.24
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 9