3-fluoro-5-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]benzonitrile

• ChemBase编号: 415413
• 分子式: C23H19FN2O3
• 平均质量: 390.4069632
• 单一同位素质量: 390.1379707
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)c1cc(F)cc(c1)C#N
• InChI: InChI=1S/C23H19FN2O3/c1-28-21-5-4-16-10-18(3-2-17(16)12-21)22-14-26(6-7-29-22)23(27)19-8-15(13-25)9-20(24)11-19/h2-5,8-12,22H,6-7,14H2,1H3
• InChIKey: JOZRZMMSACYOKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]benzonitrile
• IUPAC传统名: 3-fluoro-5-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]benzonitrile
• 别名: 3-fluoro-5-{[2-(6-methoxy-2-naphthyl)morpholin-4-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6675816
• LogD (pH = 7.4): 3.6675816
• Log P: 3.6675816
• 摩尔折射率: 107.1385 cm^3
• 极化性: 41.57414 Å^3
• 极化表面积: 62.56 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: 0
• Log P: 2.73
• LOG S: -4.64
• 极化表面积: 62.56 Å^2
• 可自由旋转的化学键: 3