1-(2-methoxy-4-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 786223
• 分子式: C20H29N3O4S
• 平均质量: 407.52696
• 单一同位素质量: 407.18787742
• SMILES: c1(oncc1)CN(Cc1cc(c(OCC(CN2CCSCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN(Cc1ccno1)C
• InChI: InChI=1S/C20H29N3O4S/c1-22(14-18-5-6-21-27-18)12-16-3-4-19(20(11-16)25-2)26-15-17(24)13-23-7-9-28-10-8-23/h3-6,11,17,24H,7-10,12-15H2,1-2H3
• InChIKey: CAXGJQJDZRATNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-4-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-(4-{[(5-isoxazolylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-(4-thiomorpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078799
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.576948
• LogD (pH = 7.4): 0.6391342
• Log P: 1.3577881
• 摩尔折射率: 112.8009 cm^3
• 极化性: 43.527397 Å^3
• 极化表面积: 71.2 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: 7
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.41
• 极化表面积: 71.2 Å^2
• 可自由旋转的化学键: 9