2,6-dimethyl-4-{[(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]methyl}phenyl acetate

• ChemBase编号: 714789
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c12n(nc(s1)C)cc(n2)CCNCc1cc(c(c(c1)C)OC(=O)C)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C18H22N4O2S/c1-11-7-15(8-12(2)17(11)24-14(4)23)9-19-6-5-16-10-22-18(20-16)25-13(3)21-22/h7-8,10,19H,5-6,9H2,1-4H3
• InChIKey: KHQPNNXZEAFEEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-{[(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]methyl}phenyl acetate
• IUPAC传统名: 2,6-dimethyl-4-{[(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]methyl}phenyl acetate
• 别名: 2,6-dimethyl-4-({[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]amino}methyl)phenyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.017956829
• LogD (pH = 7.4): 1.1518549
• Log P: 3.1411722
• 摩尔折射率: 119.3024 cm^3
• 极化性: 37.396015 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.4
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7