6-fluoro-2-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 792652
• 分子式: C19H20FN3O2S
• 平均质量: 373.4444032
• 单一同位素质量: 373.12602612
• SMILES: n1c(sc2c1CCCC2)CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCc1nc2c(s1)CCCC2)F
• InChI: InChI=1S/C19H20FN3O2S/c20-11-5-6-14-12(9-11)13(10-17(24)22-14)19(25)21-8-7-18-23-15-3-1-2-4-16(15)26-18/h5-6,9,13H,1-4,7-8,10H2,(H,21,25)(H,22,24)
• InChIKey: LCLFVICZZSFMKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-2-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.831772
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4500527
• LogD (pH = 7.4): 2.450843
• Log P: 2.4508533
• 摩尔折射率: 98.205 cm^3
• 极化性: 36.635387 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.42
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4