[3-({[3-(2-amino-1,3-thiazol-4-yl)propyl]amino}methyl)-2,4,6-trimethylphenyl]methyl acetate

• ChemBase编号: 780093
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: n1c(scc1CCCNCc1c(c(c(cc1C)C)COC(=O)C)C)N
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CNCCCc1csc(n1)N)C
• InChI: InChI=1S/C19H27N3O2S/c1-12-8-13(2)18(10-24-15(4)23)14(3)17(12)9-21-7-5-6-16-11-25-19(20)22-16/h8,11,21H,5-7,9-10H2,1-4H3,(H2,20,22)
• InChIKey: WTIVCUMSEVKSQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({[3-(2-amino-1,3-thiazol-4-yl)propyl]amino}methyl)-2,4,6-trimethylphenyl]methyl acetate
• IUPAC传统名: [3-({[3-(2-amino-1,3-thiazol-4-yl)propyl]amino}methyl)-2,4,6-trimethylphenyl]methyl acetate
• 别名: 3-({[3-(2-amino-1,3-thiazol-4-yl)propyl]amino}methyl)-2,4,6-trimethylbenzyl acetate

理论计算性质

JChem

• Acid pKa: 16.957554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31602377
• LogD (pH = 7.4): 1.1327235
• Log P: 3.5913703
• 摩尔折射率: 103.3239 cm^3
• 极化性: 39.213207 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.24
• LOG S: -3.59
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 9