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

• ChemBase编号: 845217
• 分子式: C18H28N6O3S
• 平均质量: 408.51832
• 单一同位素质量: 408.19435979
• SMILES: c1(n(nnn1)C)SCCNCc1cc(OCC(CN2CCOCC2)O)ccc1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCCSc1nnnn1C
• InChI: InChI=1S/C18H28N6O3S/c1-23-18(20-21-22-23)28-10-5-19-12-15-3-2-4-17(11-15)27-14-16(25)13-24-6-8-26-9-7-24/h2-4,11,16,19,25H,5-10,12-14H2,1H3
• InChIKey: UCTWSIKFMNTWDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078804
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.401069
• LogD (pH = 7.4): -0.83635604
• Log P: 0.77770096
• 摩尔折射率: 122.8263 cm^3
• 极化性: 42.582233 Å^3
• 极化表面积: 97.56 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: 9
• 质子供体: 2
• Log P: 0.94
• LOG S: -1.76
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 11