1-(3-{[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 367593
• 分子式: C20H27N5O3S
• 平均质量: 417.52508
• 单一同位素质量: 417.18346075
• SMILES: c12n(nc(s1)C)cc(n2)CNCc1cc(OCC(CN2CCOCC2)O)ccc1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C20H27N5O3S/c1-15-23-25-12-17(22-20(25)29-15)11-21-10-16-3-2-4-19(9-16)28-14-18(26)13-24-5-7-27-8-6-24/h2-4,9,12,18,21,26H,5-8,10-11,13-14H2,1H3
• InChIKey: XAVXOBTXHFCARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(3-{[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[3-({[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]amino}methyl)phenoxy]-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078801
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0212705
• LogD (pH = 7.4): 0.74697155
• Log P: 1.2821937
• 摩尔折射率: 132.9075 cm^3
• 极化性: 43.362812 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.4
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 9