6-fluoro-N-methyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 583344
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: c1(noc2c1CCCC2)CN(C(=O)C1c2c(NC(=O)C1)ccc(c2)F)C
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N(Cc1noc2c1CCCC2)C)F
• InChI: InChI=1S/C19H20FN3O3/c1-23(10-16-12-4-2-3-5-17(12)26-22-16)19(25)14-9-18(24)21-15-7-6-11(20)8-13(14)15/h6-8,14H,2-5,9-10H2,1H3,(H,21,24)
• InChIKey: XDRNREJTZBXQPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-methyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-methyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-methyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9093121
• LogD (pH = 7.4): 1.909313
• Log P: 1.9093131
• 摩尔折射率: 95.3039 cm^3
• 极化性: 34.86025 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.25
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3