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

• ChemBase编号: 852994
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(CC(COc2c(cc(cc2)CNCc2c(C)cccc2)OC)O)CCCC1
• Canonical SMILES: COc1cc(CNCc2ccccc2C)ccc1OCC(CN1CCCC1)O
• InChI: InChI=1S/C23H32N2O3/c1-18-7-3-4-8-20(18)15-24-14-19-9-10-22(23(13-19)27-2)28-17-21(26)16-25-11-5-6-12-25/h3-4,7-10,13,21,24,26H,5-6,11-12,14-17H2,1-2H3
• InChIKey: XWSFXYWUAIINEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078953
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8975365
• LogD (pH = 7.4): 0.24325499
• Log P: 3.2482536
• 摩尔折射率: 113.4088 cm^3
• 极化性: 44.404408 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -2.92
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9