1-{2-methoxy-4-[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}amino)methyl]phenoxy}-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 568967
• 分子式: C20H31N5O4S
• 平均质量: 437.55624
• 单一同位素质量: 437.2096755
• SMILES: n1c([nH]nc1C)SCCNCc1cc(c(OCC(CN2CCOCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCSc2[nH]nc(n2)C)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C20H31N5O4S/c1-15-22-20(24-23-15)30-10-5-21-12-16-3-4-18(19(11-16)27-2)29-14-17(26)13-25-6-8-28-9-7-25/h3-4,11,17,21,26H,5-10,12-14H2,1-2H3,(H,22,23,24)
• InChIKey: MVWLARKUDLOFHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methoxy-4-[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}amino)methyl]phenoxy}-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-{2-methoxy-4-[({2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)methyl]phenoxy}-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-{2-methoxy-4-[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}amino)methyl]phenoxy}-3-(4-morpholinyl)-2-propanol

理论计算性质

Provided by Chembridge

• Log P: 1.31
• LOG S: -2.15
• 极化表面积: 104.76 Å^2
• 可自由旋转的化学键: 11
• 质子受体: 8
• 质子供体: 3

JChem

• 摩尔折射率: 119.2988 cm^3
• 极化性: 45.954033 Å^3
• 极化表面积: 104.76 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true
• Acid pKa: 8.123644
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.9172125
• LogD (pH = 7.4): -0.40827557
• Log P: 0.2306493