2,6-dimethyl-4-[({[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}amino)methyl]phenyl acetate

• ChemBase编号: 539329
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(c(snn1)CNCc1cc(c(c(c1)C)OC(=O)C)C)C(C)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNCc1snnc1C(C)C
• InChI: InChI=1S/C17H23N3O2S/c1-10(2)16-15(23-20-19-16)9-18-8-14-6-11(3)17(12(4)7-14)22-13(5)21/h6-7,10,18H,8-9H2,1-5H3
• InChIKey: RGWFNYAJIZGFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-[({[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}amino)methyl]phenyl acetate
• IUPAC传统名: 4-({[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate
• 别名: 4-({[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9056854
• LogD (pH = 7.4): 3.569302
• Log P: 3.9862409
• 摩尔折射率: 93.0084 cm^3
• 极化性: 35.462406 Å^3
• 极化表面积: 64.11 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: 2.07
• LOG S: -2.4
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7