3-(carbamoylmethoxy)-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylbenzamide

• ChemBase编号: 752794
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1cc(OCC(=O)N)ccc1)C)C
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C17H21N3O3S/c1-10(16-11(2)24-12(3)19-16)20(4)17(22)13-6-5-7-14(8-13)23-9-15(18)21/h5-8,10H,9H2,1-4H3,(H2,18,21)
• InChIKey: RDWPPQRFHCLRKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(carbamoylmethoxy)-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylbenzamide
• IUPAC传统名: 3-(carbamoylmethoxy)-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylbenzamide
• 别名: 3-(2-amino-2-oxoethoxy)-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.033857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.583752
• LogD (pH = 7.4): 1.5869937
• Log P: 1.5870353
• 摩尔折射率: 92.5895 cm^3
• 极化性: 35.190426 Å^3
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.66
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 6