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

• ChemBase编号: 611717
• 分子式: C18H28N6O2S2
• 平均质量: 424.58392
• 单一同位素质量: 424.17151617
• SMILES: c1(n(nnn1)C)SCCNCc1c(OCC(CN2CCSCC2)O)cccc1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCCSc1nnnn1C
• InChI: InChI=1S/C18H28N6O2S2/c1-23-18(20-21-22-23)28-9-6-19-12-15-4-2-3-5-17(15)26-14-16(25)13-24-7-10-27-11-8-24/h2-5,16,19,25H,6-14H2,1H3
• InChIKey: DJGXSZJQVANSTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.68
• LOG S: -2.85
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 11
• 质子受体: 8

JChem

• LogD (pH = 5.5): -3.7584317
• LogD (pH = 7.4): -0.36694065
• Log P: 1.3573602
• 摩尔折射率: 129.1119 cm^3
• 极化性: 44.934784 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 14.078963
• 质子受体: 7
• 质子供体: 2