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

• ChemBase编号: 369137
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c12n(nc(s1)C)cc(n2)CNCc1cc(c(cc1)OCC=C(C)C)OC
• Canonical SMILES: COc1cc(CNCc2cn3c(n2)sc(n3)C)ccc1OCC=C(C)C
• InChI: InChI=1S/C19H24N4O2S/c1-13(2)7-8-25-17-6-5-15(9-18(17)24-4)10-20-11-16-12-23-19(21-16)26-14(3)22-23/h5-7,9,12,20H,8,10-11H2,1-4H3
• InChIKey: OVEFLDAKGMZOSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2271339
• LogD (pH = 7.4): 2.8934886
• Log P: 3.3159592
• 摩尔折射率: 125.4328 cm^3
• 极化性: 39.81852 Å^3
• 极化表面积: 60.68 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: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.56
• 极化表面积: 60.68 Å^2
• 可自由旋转的化学键: 8