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

• ChemBase编号: 761568
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: C(=O)(N(C1CC1)Cc1nccs1)Nc1ccc(CC(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)N(C1CC1)Cc1nccs1
• InChI: InChI=1S/C18H21N3O3S/c1-2-24-17(22)11-13-3-5-14(6-4-13)20-18(23)21(15-7-8-15)12-16-19-9-10-25-16/h3-6,9-10,15H,2,7-8,11-12H2,1H3,(H,20,23)
• InChIKey: HUDGWJLGAGCESY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.33868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.387017
• LogD (pH = 7.4): 2.387207
• Log P: 2.38721
• 摩尔折射率: 96.5756 cm^3
• 极化性: 36.677017 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.08
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8