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

• ChemBase编号: 532287
• 分子式: C24H32N2O3S
• 平均质量: 428.58748
• 单一同位素质量: 428.21336389
• SMILES: C1(CC1)(NCc1cc(c(OCC(CN2CCSCC2)O)cc1)OC)c1ccccc1
• Canonical SMILES: COc1cc(CNC2(CC2)c2ccccc2)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C24H32N2O3S/c1-28-23-15-19(16-25-24(9-10-24)20-5-3-2-4-6-20)7-8-22(23)29-18-21(27)17-26-11-13-30-14-12-26/h2-8,15,21,25,27H,9-14,16-18H2,1H3
• InChIKey: WMFHMCORGWAOTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.01851
• LogD (pH = 7.4): 1.3195542
• Log P: 3.079527
• 摩尔折射率: 123.2875 cm^3
• 极化性: 48.651146 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: 2.67
• LOG S: -3.62
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9