N-[(2,3-difluorophenyl)methyl]-2-(4-methoxybenzamido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 335538
• 分子式: C23H19F2N3O4S
• 平均质量: 471.4764664
• 单一同位素质量: 471.10643354
• SMILES: c12c(nc(s1)NC(=O)c1ccc(cc1)OC)CC(C(=O)NCc1c(c(F)ccc1)F)CC2=O
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1sc2c(n1)CC(CC2=O)C(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C23H19F2N3O4S/c1-32-15-7-5-12(6-8-15)22(31)28-23-27-17-9-14(10-18(29)20(17)33-23)21(30)26-11-13-3-2-4-16(24)19(13)25/h2-8,14H,9-11H2,1H3,(H,26,30)(H,27,28,31)
• InChIKey: OCPHZMZMWKQMCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.743468
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.214091
• LogD (pH = 7.4): 3.2140727
• Log P: 3.2140913
• 摩尔折射率: 118.3696 cm^3
• 极化性: 43.94631 Å^3
• 极化表面积: 97.39 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: 5
• 质子供体: 2
• Log P: 3.11
• LOG S: -6.04
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 5