5-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]-2-methylphenol

• ChemBase编号: 517689
• 分子式: C23H23NO4
• 平均质量: 377.43302
• 单一同位素质量: 377.16270822
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C23H23NO4/c1-15-3-4-19(13-21(15)25)23(26)24-9-10-28-22(14-24)18-6-5-17-12-20(27-2)8-7-16(17)11-18/h3-8,11-13,22,25H,9-10,14H2,1-2H3
• InChIKey: VNYSOKWOKCEYFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.19702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8785527
• LogD (pH = 7.4): 3.871806
• Log P: 3.8786395
• 摩尔折射率: 108.2226 cm^3
• 极化性: 42.46946 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 3.21
• LOG S: -4.11
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3