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

• ChemBase编号: 502172
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2c(C)cccc2)OC)O)CCOCC1
• Canonical SMILES: COc1cc(CNCCc2ccccc2C)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C24H34N2O4/c1-19-5-3-4-6-21(19)9-10-25-16-20-7-8-23(24(15-20)28-2)30-18-22(27)17-26-11-13-29-14-12-26/h3-8,15,22,25,27H,9-14,16-18H2,1-2H3
• InChIKey: PVBJOLSUZJCJEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.3387333
• LogD (pH = 7.4): 0.65012556
• Log P: 2.912617
• 摩尔折射率: 119.6973 cm^3
• 极化性: 46.854046 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 14.078636
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: 2.98
• LOG S: -2.58
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 6