2-(2-chloro-6-fluorobenzamido)-N-[2-(2-fluorophenyl)ethyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 405815
• 分子式: C23H18ClF2N3O3S
• 平均质量: 489.9221264
• 单一同位素质量: 489.07254657
• SMILES: c12c(nc(NC(=O)c3c(Cl)cccc3F)s1)CC(C(=O)NCCc1c(F)cccc1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1c(F)cccc1Cl)NCCc1ccccc1F
• InChI: InChI=1S/C23H18ClF2N3O3S/c24-14-5-3-7-16(26)19(14)22(32)29-23-28-17-10-13(11-18(30)20(17)33-23)21(31)27-9-8-12-4-1-2-6-15(12)25/h1-7,13H,8-11H2,(H,27,31)(H,28,29,32)
• InChIKey: SGUHWBMDNWQWMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorobenzamido)-N-[2-(2-fluorophenyl)ethyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-(2-chloro-6-fluorobenzamido)-N-[2-(2-fluorophenyl)ethyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: 2-[(2-chloro-6-fluorobenzoyl)amino]-N-[2-(2-fluorophenyl)ethyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.713541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2644434
• LogD (pH = 7.4): 4.262469
• Log P: 4.2644687
• 摩尔折射率: 121.4662 cm^3
• 极化性: 45.18461 Å^3
• 极化表面积: 88.16 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: 2
• Log P: 2.76
• LOG S: -6.47
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6