2-(4-methoxybenzamido)-7-oxo-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 467358
• 分子式: C22H21N3O4S2
• 平均质量: 455.54984
• 单一同位素质量: 455.09734817
• SMILES: c12c(nc(s1)NC(=O)c1ccc(cc1)OC)CC(C(=O)NCCc1sccc1)CC2=O
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1sc2c(n1)CC(CC2=O)C(=O)NCCc1cccs1
• InChI: InChI=1S/C22H21N3O4S2/c1-29-15-6-4-13(5-7-15)21(28)25-22-24-17-11-14(12-18(26)19(17)31-22)20(27)23-9-8-16-3-2-10-30-16/h2-7,10,14H,8-9,11-12H2,1H3,(H,23,27)(H,24,25,28)
• InChIKey: KQORFNAPIBSSGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxybenzamido)-7-oxo-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-(4-methoxybenzamido)-7-oxo-N-[2-(thiophen-2-yl)ethyl]-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: 2-[(4-methoxybenzoyl)amino]-7-oxo-N-[2-(2-thienyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.759276
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1302297
• LogD (pH = 7.4): 3.1302118
• Log P: 3.13023
• 摩尔折射率: 119.6921 cm^3
• 极化性: 45.013855 Å^3
• 极化表面积: 97.39 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: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -5.15
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 6