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

• ChemBase编号: 514924
• 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(Cl)cccc3F)s1)CC(C(=O)NC(c1sccc1)CC)CC2=O
• Canonical SMILES: CCC(c1cccs1)NC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C22H19ClFN3O3S2/c1-2-14(17-7-4-8-31-17)25-20(29)11-9-15-19(16(28)10-11)32-22(26-15)27-21(30)18-12(23)5-3-6-13(18)24/h3-8,11,14H,2,9-10H2,1H3,(H,25,29)(H,26,27,30)
• InChIKey: FFCBEUJDTACGKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.712407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.6850586
• LogD (pH = 7.4): 4.6830797
• Log P: 4.6850843
• 摩尔折射率: 122.3275 cm^3
• 极化性: 45.99621 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: 2.92
• LOG S: -6.47
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5