1-[2-methoxy-4-({[(3-methoxyphenyl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 625783
• 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)CNCc2cc(OC)ccc2)OC)O)CCOCC1
• Canonical SMILES: COc1cccc(c1)CNCc1ccc(c(c1)OC)OCC(CN1CCOCC1)O
• InChI: InChI=1S/C23H32N2O5/c1-27-21-5-3-4-18(12-21)14-24-15-19-6-7-22(23(13-19)28-2)30-17-20(26)16-25-8-10-29-11-9-25/h3-7,12-13,20,24,26H,8-11,14-17H2,1-2H3
• InChIKey: ZJOPFCFXKYNOTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-({[(3-methoxyphenyl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-4-({[(3-methoxyphenyl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(2-methoxy-4-{[(3-methoxybenzyl)amino]methyl}phenoxy)-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078622
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0421686
• LogD (pH = 7.4): 0.5548392
• Log P: 1.9528631
• 摩尔折射率: 116.3643 cm^3
• 极化性: 45.83906 Å^3
• 极化表面积: 72.42 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: 2
• Log P: 1.51
• LOG S: -1.78
• 极化表面积: 72.42 Å^2
• 可自由旋转的化学键: 9