5-methoxy-2-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}pyridin-4-ol

• ChemBase编号: 345658
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: N1(CC(c2cc3c(cc(cc3)OC)cc2)OCC1)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1ncc(c(c1)O)OC
• InChI: InChI=1S/C22H24N2O4/c1-26-19-6-5-15-9-17(4-3-16(15)10-19)22-14-24(7-8-28-22)13-18-11-20(25)21(27-2)12-23-18/h3-6,9-12,22H,7-8,13-14H2,1-2H3,(H,23,25)
• InChIKey: KEGFPBIZLMBACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}pyridin-4-ol
• IUPAC传统名: 5-methoxy-2-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}pyridin-4-ol
• 别名: 5-methoxy-2-{[2-(6-methoxy-2-naphthyl)morpholin-4-yl]methyl}pyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.411026
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5076272
• LogD (pH = 7.4): 2.7099001
• Log P: 2.7147508
• 摩尔折射率: 106.6364 cm^3
• 极化性: 42.857975 Å^3
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.77
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 5