methyl 2-chloro-5-{[(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)carbamoyl]amino}benzoate

• ChemBase编号: 533006
• 分子式: C16H18ClN3O4S
• 平均质量: 383.84982
• 单一同位素质量: 383.07065475
• SMILES: c1(C(=O)OC)c(ccc(NC(=O)N(Cc2nccs2)CCOC)c1)Cl
• Canonical SMILES: COCCN(C(=O)Nc1ccc(c(c1)C(=O)OC)Cl)Cc1nccs1
• InChI: InChI=1S/C16H18ClN3O4S/c1-23-7-6-20(10-14-18-5-8-25-14)16(22)19-11-3-4-13(17)12(9-11)15(21)24-2/h3-5,8-9H,6-7,10H2,1-2H3,(H,19,22)
• InChIKey: IMPDFXHIOUJQHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-chloro-5-{[(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)carbamoyl]amino}benzoate
• IUPAC传统名: methyl 2-chloro-5-{[(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)carbamoyl]amino}benzoate
• 别名: methyl 2-chloro-5-({[(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)amino]carbonyl}amino)benzoate

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.3415482
• LogD (pH = 7.4): 2.3417377
• Log P: 2.3417413
• 摩尔折射率: 96.4127 cm^3
• 极化性: 36.385006 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.991772
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 3.24
• LOG S: -4.76
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5