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

• ChemBase编号: 576100
• 分子式: C23H32N2O3S
• 平均质量: 416.57678
• 单一同位素质量: 416.21336389
• SMILES: N1(CC(COc2c(cc(cc2)CNCc2cc(ccc2)C)OC)O)CCSCC1
• Canonical SMILES: COc1cc(CNCc2cccc(c2)C)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C23H32N2O3S/c1-18-4-3-5-19(12-18)14-24-15-20-6-7-22(23(13-20)27-2)28-17-21(26)16-25-8-10-29-11-9-25/h3-7,12-13,21,24,26H,8-11,14-17H2,1-2H3
• InChIKey: PRQDEHBYXGWYML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078802
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0217147
• LogD (pH = 7.4): 1.192138
• Log P: 3.203615
• 摩尔折射率: 121.2279 cm^3
• 极化性: 47.462467 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: 2.82
• LOG S: -3.61
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9