[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl](2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amine

• ChemBase编号: 836824
• 分子式: C17H21ClN4O2S
• 平均质量: 380.89224
• 单一同位素质量: 380.10737461
• SMILES: c12n(nc(s1)C)cc(n2)CCNCc1c(cc(c(c1)OC)OCC)Cl
• Canonical SMILES: CCOc1cc(Cl)c(cc1OC)CNCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C17H21ClN4O2S/c1-4-24-16-8-14(18)12(7-15(16)23-3)9-19-6-5-13-10-22-17(20-13)25-11(2)21-22/h7-8,10,19H,4-6,9H2,1-3H3
• InChIKey: FAKNEBOXJRAORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-4-ethoxy-5-methoxyphenyl)methyl](2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amine
• IUPAC传统名: [(2-chloro-4-ethoxy-5-methoxyphenyl)methyl](2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amine
• 别名: (2-chloro-4-ethoxy-5-methoxybenzyl)[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2941494
• LogD (pH = 7.4): 1.942562
• Log P: 3.1525786
• 摩尔折射率: 120.5674 cm^3
• 极化性: 38.219315 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: 3.66
• LOG S: -4.1
• 极化表面积: 60.68 Å^2
• 可自由旋转的化学键: 8