ethyl 2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl}amino)phenyl]acetate

• ChemBase编号: 532982
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: C(=O)(N(Cc1nc(sc1)C)C)Nc1ccc(CC(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C17H21N3O3S/c1-4-23-16(21)9-13-5-7-14(8-6-13)19-17(22)20(3)10-15-11-24-12(2)18-15/h5-8,11H,4,9-10H2,1-3H3,(H,19,22)
• InChIKey: DYPLKHWUVLRZGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl}amino)phenyl]acetate
• IUPAC传统名: ethyl 2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl}amino)phenyl]acetate
• 别名: ethyl {4-[({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}carbonyl)amino]phenyl}acetate

理论计算性质

JChem

• Acid pKa: 13.391338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0520353
• LogD (pH = 7.4): 2.0530028
• Log P: 2.0530157
• 摩尔折射率: 93.9559 cm^3
• 极化性: 35.479443 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.35
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7