4-{2-[({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]ethyl}phenol

• ChemBase编号: 703816
• 分子式: C23H32N2O5
• 平均质量: 416.51058
• 单一同位素质量: 416.23112213
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2ccc(cc2)O)OC)O)CCOCC1
• Canonical SMILES: COc1cc(CNCCc2ccc(cc2)O)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C23H32N2O5/c1-28-23-14-19(15-24-9-8-18-2-5-20(26)6-3-18)4-7-22(23)30-17-21(27)16-25-10-12-29-13-11-25/h2-7,14,21,24,26-27H,8-13,15-17H2,1H3
• InChIKey: JADBTMRSUPILAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]ethyl}phenol
• IUPAC传统名: 4-{2-[({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]ethyl}phenol
• 别名: 4-[2-({4-[2-hydroxy-3-(4-morpholinyl)propoxy]-3-methoxybenzyl}amino)ethyl]phenol

理论计算性质

JChem

• Acid pKa: 10.381013
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.1529906
• LogD (pH = 7.4): -0.14578108
• Log P: 1.7376417
• 摩尔折射率: 116.637 cm^3
• 极化性: 45.693226 Å^3
• 极化表面积: 83.42 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.86
• LOG S: -2.03
• 极化表面积: 83.42 Å^2
• 可自由旋转的化学键: 10