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

• ChemBase编号: 705458
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: C(=O)(c1c(NCC(=O)OCC)cccc1)N(C(c1nc(cs1)C)C)C
• Canonical SMILES: CCOC(=O)CNc1ccccc1C(=O)N(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C18H23N3O3S/c1-5-24-16(22)10-19-15-9-7-6-8-14(15)18(23)21(4)13(3)17-20-12(2)11-25-17/h6-9,11,13,19H,5,10H2,1-4H3
• InChIKey: HETZOQNRFFVJBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.358775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.531142
• LogD (pH = 7.4): 2.5312665
• Log P: 2.5312684
• 摩尔折射率: 98.9593 cm^3
• 极化性: 37.122307 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: 2.28
• LOG S: -3.78
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8