4-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-2-methylphenol

• ChemBase编号: 821746
• 分子式: C23H25NO3
• 平均质量: 363.4495
• 单一同位素质量: 363.18344367
• SMILES: N1(CC(c2cc3c(cc(cc3)OC)cc2)OCC1)Cc1cc(c(cc1)O)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C23H25NO3/c1-16-11-17(3-8-22(16)25)14-24-9-10-27-23(15-24)20-5-4-19-13-21(26-2)7-6-18(19)12-20/h3-8,11-13,23,25H,9-10,14-15H2,1-2H3
• InChIKey: SCONWUQVSXXPDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.851131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6883407
• LogD (pH = 7.4): 4.2500324
• Log P: 4.5220437
• 摩尔折射率: 107.8935 cm^3
• 极化性: 43.047695 Å^3
• 极化表面积: 41.93 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: 1
• Log P: 4.04
• LOG S: -3.71
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4