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

• ChemBase编号: 793137
• 分子式: C23H23NO4
• 平均质量: 377.43302
• 单一同位素质量: 377.16270822
• SMILES: C(=O)(N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1)c1c(c(O)ccc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C23H23NO4/c1-15-20(4-3-5-21(15)25)23(26)24-10-11-28-22(14-24)18-7-6-17-13-19(27-2)9-8-16(17)12-18/h3-9,12-13,22,25H,10-11,14H2,1-2H3
• InChIKey: NZNMSQPXSAIXSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.276597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8785672
• LogD (pH = 7.4): 3.872942
• Log P: 3.8786395
• 摩尔折射率: 108.2226 cm^3
• 极化性: 42.470413 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