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

• ChemBase编号: 608862
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C1(C(=O)N2CCC(Cc3nc(no3)C)CC2)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C20H24N4O4/c1-12-21-19(28-23-12)9-13-5-7-24(8-6-13)20(26)16-11-18(25)22-17-4-3-14(27-2)10-15(16)17/h3-4,10,13,16H,5-9,11H2,1-2H3,(H,22,25)
• InChIKey: IZYYIVIUGFKLNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-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-methoxy-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-methoxy-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: 14.224321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2572744
• LogD (pH = 7.4): 1.2572749
• Log P: 1.2572749
• 摩尔折射率: 104.5571 cm^3
• 极化性: 38.664555 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.65
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 4