[(2S)-2,3-bis({[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy})propyl](tert-butyl)amine

• ChemBase编号: 174833
• 分子式: C19H31N7O4S2
• 平均质量: 485.62394
• 单一同位素质量: 485.18789451
• SMILES: c1(c(nsn1)OC[C@H](CNC(C)(C)C)Oc1c(nsn1)N1CCOCC1)N1CCOCC1
• Canonical SMILES: CC(NC[C@H](Oc1nsnc1N1CCOCC1)COc1nsnc1N1CCOCC1)(C)C
• InChI: InChI=1S/C19H31N7O4S2/c1-19(2,3)20-12-14(30-18-16(22-32-24-18)26-6-10-28-11-7-26)13-29-17-15(21-31-23-17)25-4-8-27-9-5-25/h14,20H,4-13H2,1-3H3/t14-/m0/s1
• InChIKey: SUZPUXCABRWWIA-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-2,3-bis({[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy})propyl](tert-butyl)amine
• IUPAC传统名: [(2S)-2,3-bis({[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy})propyl](tert-butyl)amine
• 别名: (2S)-3-[(1,1-Dimethylethyl)amino]-2-[[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-1-ol; 2-[4-(4-Morpholinyl)-1,2,5-thiadiazol-3-yl] (S)-(-)-Timolol Ether

登记号

• PubChem SID: 164230743
• PubChem CID: 71750851

理论计算性质

• 质子受体: 11
• 质子供体: 1
• LogD (pH = 5.5): -4.8547084E-4
• LogD (pH = 7.4): 1.2649665
• Log P: 3.1307676
• 摩尔折射率: 127.0862 cm^3
• 极化性: 46.655506 Å^3
• 极化表面积: 106.99 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - M725160

2-[4-(4-Morpholinyl)-1,2,5-thiadiazol-3-yl] (S)-(-)-Timolol Ether is an impurity of (S)-(-)-Timolol (T443710). S-Timolol impurity B.