methyl 3-{[(3,5-dimethylphenyl)formamido]methyl}-5-[2-(1,3-thiazol-4-yl)acetamido]benzoate

• ChemBase编号: 324007
• 分子式: C23H23N3O4S
• 平均质量: 437.51142
• 单一同位素质量: 437.14092723
• SMILES: C(=O)(c1cc(cc(c1)C)C)NCc1cc(C(=O)OC)cc(NC(=O)Cc2ncsc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cc(C)cc(c2)C)cc(c1)NC(=O)Cc1ncsc1
• InChI: InChI=1S/C23H23N3O4S/c1-14-4-15(2)6-17(5-14)22(28)24-11-16-7-18(23(29)30-3)9-19(8-16)26-21(27)10-20-12-31-13-25-20/h4-9,12-13H,10-11H2,1-3H3,(H,24,28)(H,26,27)
• InChIKey: LOLVLEJYDPRJGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(3,5-dimethylphenyl)formamido]methyl}-5-[2-(1,3-thiazol-4-yl)acetamido]benzoate
• IUPAC传统名: methyl 3-{[(3,5-dimethylphenyl)formamido]methyl}-5-[2-(1,3-thiazol-4-yl)acetamido]benzoate
• 别名: methyl 3-{[(3,5-dimethylbenzoyl)amino]methyl}-5-[(1,3-thiazol-4-ylacetyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 13.417343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9188488
• LogD (pH = 7.4): 3.9190454
• Log P: 3.9190483
• 摩尔折射率: 121.1747 cm^3
• 极化性: 44.82273 Å^3
• 极化表面积: 97.39 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: 5
• 质子供体: 2
• Log P: 3.16
• LOG S: -7.11
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 7