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

• ChemBase编号: 395905
• 分子式: C22H21N3O5S
• 平均质量: 439.48424
• 单一同位素质量: 439.12019179
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)Cc1ncsc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cc2ncsc2)cc(c1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C22H21N3O5S/c1-29-19-6-4-3-5-18(19)21(27)25-16-8-14(7-15(9-16)22(28)30-2)11-23-20(26)10-17-12-31-13-24-17/h3-9,12-13H,10-11H2,1-2H3,(H,23,26)(H,25,27)
• InChIKey: TWNHIAJAQCSQGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 1.59
• LOG S: -5.25
• 极化表面积: 106.62 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.142347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7343347
• LogD (pH = 7.4): 2.7345243
• Log P: 2.7345343
• 摩尔折射率: 117.5555 cm^3
• 极化性: 44.03412 Å^3
• 极化表面积: 106.62 Å^2
• 可自由旋转的化学键: 9