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

• ChemBase编号: 355614
• 分子式: C22H15ClF3N3O3S
• 平均质量: 493.8860096
• 单一同位素质量: 493.0474747
• SMILES: c12c(nc(NC(=O)c3c(F)cccc3Cl)s1)CC(C(=O)NCc1cc(cc(c1)F)F)CC2=O
• Canonical SMILES: Fc1cc(CNC(=O)C2CC(=O)c3c(C2)nc(s3)NC(=O)c2c(F)cccc2Cl)cc(c1)F
• InChI: InChI=1S/C22H15ClF3N3O3S/c23-14-2-1-3-15(26)18(14)21(32)29-22-28-16-6-11(7-17(30)19(16)33-22)20(31)27-9-10-4-12(24)8-13(25)5-10/h1-5,8,11H,6-7,9H2,(H,27,31)(H,28,29,32)
• InChIKey: KHTUFXDEVVGNJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.71301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.118484
• LogD (pH = 7.4): 4.116507
• Log P: 4.1185093
• 摩尔折射率: 116.9276 cm^3
• 极化性: 43.163258 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -6.51
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5