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

• ChemBase编号: 359730
• 分子式: C22H19ClFN3O3S2
• 平均质量: 491.9859632
• 单一同位素质量: 491.05403938
• SMILES: c12c(nc(NC(=O)c3c(F)cccc3Cl)s1)CC(C(=O)NC(Cc1cscc1)C)CC2=O
• Canonical SMILES: CC(NC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1c(F)cccc1Cl)Cc1ccsc1
• InChI: InChI=1S/C22H19ClFN3O3S2/c1-11(7-12-5-6-31-10-12)25-20(29)13-8-16-19(17(28)9-13)32-22(26-16)27-21(30)18-14(23)3-2-4-15(18)24/h2-6,10-11,13H,7-9H2,1H3,(H,25,29)(H,26,27,30)
• InChIKey: ZDNREWAUCOTMKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.713592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.318758
• LogD (pH = 7.4): 4.316784
• Log P: 4.3187833
• 摩尔折射率: 122.7744 cm^3
• 极化性: 45.9952 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: 2.57
• LOG S: -6.1
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6