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

• ChemBase编号: 729459
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2c(C)cccc2)OC)O)CCCC1
• Canonical SMILES: COc1cc(CNCCc2ccccc2C)ccc1OCC(CN1CCCC1)O
• InChI: InChI=1S/C24H34N2O3/c1-19-7-3-4-8-21(19)11-12-25-16-20-9-10-23(24(15-20)28-2)29-18-22(27)17-26-13-5-6-14-26/h3-4,7-10,15,22,25,27H,5-6,11-14,16-18H2,1-2H3
• InChIKey: YMHRQXCUQFQOJL-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-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-4-({[2-(2-methylphenyl)ethyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-4-({[2-(2-methylphenyl)ethyl]amino}methyl)phenoxy]-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.768495
• LogD (pH = 7.4): -0.12619618
• Log P: 3.5369148
• 摩尔折射率: 118.1638 cm^3
• 极化性: 46.172863 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 3.63
• LOG S: -3.33
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10