1-[5-methoxy-2-({methyl[2-(oxan-4-yl)ethyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 318696
• 分子式: C23H38N2O4
• 平均质量: 406.55882
• 单一同位素质量: 406.28315771
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCC1)O)CN(CCC1CCOCC1)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CN(CCC1CCOCC1)C
• InChI: InChI=1S/C23H38N2O4/c1-24(12-7-19-8-13-28-14-9-19)16-20-5-6-22(27-2)15-23(20)29-18-21(26)17-25-10-3-4-11-25/h5-6,15,19,21,26H,3-4,7-14,16-18H2,1-2H3
• InChIKey: HQMWTITVKRCWEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methoxy-2-({methyl[2-(oxan-4-yl)ethyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-methoxy-2-({methyl[2-(oxan-4-yl)ethyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-[5-methoxy-2-({methyl[2-(tetrahydro-2H-pyran-4-yl)ethyl]amino}methyl)phenoxy]-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9427977
• LogD (pH = 7.4): -0.5807196
• Log P: 2.181809
• 摩尔折射率: 117.0212 cm^3
• 极化性: 45.88997 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -1.75
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10