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

• ChemBase编号: 683385
• 分子式: C23H24N4O4S
• 平均质量: 452.52606
• 单一同位素质量: 452.15182627
• SMILES: n1c(CC(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)c2cc(N(C)C)ccc2)csc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cccc(c2)N(C)C)cc(c1)NC(=O)Cc1ncsc1
• InChI: InChI=1S/C23H24N4O4S/c1-27(2)20-6-4-5-16(10-20)22(29)24-12-15-7-17(23(30)31-3)9-18(8-15)26-21(28)11-19-13-32-14-25-19/h4-10,13-14H,11-12H2,1-3H3,(H,24,29)(H,26,28)
• InChIKey: FXPMKDLVMHTGTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.416282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9925745
• LogD (pH = 7.4): 3.0001516
• Log P: 3.0002494
• 摩尔折射率: 125.5209 cm^3
• 极化性: 46.125946 Å^3
• 极化表面积: 100.63 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: 5
• 质子供体: 2
• Log P: 2.52
• LOG S: -6.86
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 7