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

• ChemBase编号: 725885
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: n1c(scc1CNCc1cc(c(c(c1)C)OC(=O)C)C)N
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNCc1csc(n1)N
• InChI: InChI=1S/C15H19N3O2S/c1-9-4-12(5-10(2)14(9)20-11(3)19)6-17-7-13-8-21-15(16)18-13/h4-5,8,17H,6-7H2,1-3H3,(H2,16,18)
• InChIKey: QRBHLRZUKYXUND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.674494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43367365
• LogD (pH = 7.4): 2.08712
• Log P: 2.4857602
• 摩尔折射率: 83.9933 cm^3
• 极化性: 32.00264 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -1.36
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6