(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase编号: 762136
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c12n(nc(s1)C)cc(n2)CCNCc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C18H22N4OS/c1-13(2)12-23-17-6-4-5-15(9-17)10-19-8-7-16-11-22-18(20-16)24-14(3)21-22/h4-6,9,11,19H,1,7-8,10,12H2,2-3H3
• InChIKey: FJCJKKQUKXEIEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: (2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• 别名: 2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17939258
• LogD (pH = 7.4): 1.406406
• Log P: 3.3240082
• 摩尔折射率: 117.9955 cm^3
• 极化性: 37.21813 Å^3
• 极化表面积: 51.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -3.92
• 极化表面积: 51.45 Å^2
• 可自由旋转的化学键: 8