6-fluoro-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 768977
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: C1(C(=O)N2CCC(Cc3nc(no3)C)CC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCC(CC1)Cc1onc(n1)C)F
• InChI: InChI=1S/C19H21FN4O3/c1-11-21-18(27-23-11)8-12-4-6-24(7-5-12)19(26)15-10-17(25)22-16-3-2-13(20)9-14(15)16/h2-3,9,12,15H,4-8,10H2,1H3,(H,22,25)
• InChIKey: LPPUOPYBLXYEBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-piperidinyl}carbonyl)-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6003293
• LogD (pH = 7.4): 1.6003296
• Log P: 1.6003298
• 摩尔折射率: 98.3103 cm^3
• 极化性: 35.862434 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.89
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3