({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)({[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl})amine

• ChemBase编号: 579165
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(c(snn1)CNCc1c(OCC(=C)C)cccc1)C(C)C
• Canonical SMILES: CC(=C)COc1ccccc1CNCc1snnc1C(C)C
• InChI: InChI=1S/C17H23N3OS/c1-12(2)11-21-15-8-6-5-7-14(15)9-18-10-16-17(13(3)4)19-20-22-16/h5-8,13,18H,1,9-11H2,2-4H3
• InChIKey: IRRTZRUHWDBGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)({[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl})amine
• IUPAC传统名: [(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• 别名: 1-(4-isopropyl-1,2,3-thiadiazol-5-yl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4735096
• LogD (pH = 7.4): 3.9570837
• Log P: 4.169077
• 摩尔折射率: 91.7015 cm^3
• 极化性: 35.294556 Å^3
• 极化表面积: 47.04 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: 2.82
• LOG S: -2.91
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 8