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

• ChemBase编号: 372338
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: N1(CC(c2cc3c(cc(cc3)OC)cc2)OCC1)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C23H25NO4/c1-26-20-7-6-17-12-19(5-4-18(17)13-20)23-15-24(9-10-28-23)14-16-3-8-21(25)22(11-16)27-2/h3-8,11-13,23,25H,9-10,14-15H2,1-2H3
• InChIKey: XSBDDQVYXLZKDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.929327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4487336
• LogD (pH = 7.4): 3.7331836
• Log P: 3.8509512
• 摩尔折射率: 109.3155 cm^3
• 极化性: 43.77289 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.77
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5