6-ethyl-2-methyl-4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 781802
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(N1C(c2noc(c2)C)CCCC1)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C22H25N3O2/c1-4-16-8-9-19-17(13-16)18(11-14(2)23-19)22(26)25-10-6-5-7-21(25)20-12-15(3)27-24-20/h8-9,11-13,21H,4-7,10H2,1-3H3
• InChIKey: VVBWCNUEXZVXGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]quinoline
• 别名: 6-ethyl-2-methyl-4-{[2-(5-methyl-3-isoxazolyl)-1-piperidinyl]carbonyl}quinoline

理论计算性质

JChem

• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.945844
• LogD (pH = 7.4): 3.9505668
• Log P: 3.9506273
• 摩尔折射率: 105.6542 cm^3
• 极化性: 40.964417 Å^3

Provided by Chembridge

• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.31