4-{2-[2-fluoro-6-(propan-2-yloxy)phenyl]pyridine-4-carbonyl}morpholine

• ChemBase编号: 748956
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: c1(c2cc(C(=O)N3CCOCC3)ccn2)c(OC(C)C)cccc1F
• Canonical SMILES: CC(Oc1cccc(c1c1nccc(c1)C(=O)N1CCOCC1)F)C
• InChI: InChI=1S/C19H21FN2O3/c1-13(2)25-17-5-3-4-15(20)18(17)16-12-14(6-7-21-16)19(23)22-8-10-24-11-9-22/h3-7,12-13H,8-11H2,1-2H3
• InChIKey: NBDZDSIDSNWESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-fluoro-6-(propan-2-yloxy)phenyl]pyridine-4-carbonyl}morpholine
• IUPAC传统名: 4-[2-(2-fluoro-6-isopropoxyphenyl)pyridine-4-carbonyl]morpholine
• 别名: 4-[2-(2-fluoro-6-isopropoxyphenyl)isonicotinoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6265395
• LogD (pH = 7.4): 2.6265545
• Log P: 2.6265547
• 摩尔折射率: 92.4586 cm^3
• 极化性: 36.40848 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.11
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4