4-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]pyridin-3-ol

• ChemBase编号: 839654
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: C(=O)(N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1)c1c(O)cncc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)c1ccncc1O
• InChI: InChI=1S/C21H20N2O4/c1-26-17-5-4-14-10-16(3-2-15(14)11-17)20-13-23(8-9-27-20)21(25)18-6-7-22-12-19(18)24/h2-7,10-12,20,24H,8-9,13H2,1H3
• InChIKey: RXHUIKMHWGLGNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3852563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7851672
• LogD (pH = 7.4): 2.4988868
• Log P: 2.7975457
• 摩尔折射率: 101.0245 cm^3
• 极化性: 39.802986 Å^3
• 极化表面积: 71.89 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: 2.49
• LOG S: -3.98
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 3