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

• ChemBase编号: 748044
• 分子式: C23H23ClFN3O3S
• 平均质量: 475.9634232
• 单一同位素质量: 475.11326851
• SMILES: c12c(nc(NC(=O)c3c(Cl)cccc3F)s1)CC(C(=O)NCCC1=CCCCC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1c(F)cccc1Cl)NCCC1=CCCCC1
• InChI: InChI=1S/C23H23ClFN3O3S/c24-15-7-4-8-16(25)19(15)22(31)28-23-27-17-11-14(12-18(29)20(17)32-23)21(30)26-10-9-13-5-2-1-3-6-13/h4-5,7-8,14H,1-3,6,9-12H2,(H,26,30)(H,27,28,31)
• InChIKey: NMPBNEGMIQLBQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.713615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1839256
• LogD (pH = 7.4): 4.1819515
• Log P: 4.183951
• 摩尔折射率: 123.1552 cm^3
• 极化性: 45.92283 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: 3.21
• LOG S: -6.5
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6