N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(2,5-dimethylphenoxy)propanamide

• ChemBase编号: 423570
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: n1c(scc1CNC(=O)C(Oc1c(ccc(c1)C)C)C)N
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C)C)NCc1csc(n1)N
• InChI: InChI=1S/C15H19N3O2S/c1-9-4-5-10(2)13(6-9)20-11(3)14(19)17-7-12-8-21-15(16)18-12/h4-6,8,11H,7H2,1-3H3,(H2,16,18)(H,17,19)
• InChIKey: GVOAEZNKFHMTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(2,5-dimethylphenoxy)propanamide
• IUPAC传统名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(2,5-dimethylphenoxy)propanamide
• 别名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(2,5-dimethylphenoxy)propanamide

理论计算性质

JChem

• Acid pKa: 13.017361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.594812
• LogD (pH = 7.4): 2.625552
• Log P: 2.62596
• 摩尔折射率: 83.3735 cm^3
• 极化性: 31.629942 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.22
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5