2-methoxy-4-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]phenol

• ChemBase编号: 553065
• 分子式: C23H23NO5
• 平均质量: 393.43242
• 单一同位素质量: 393.15762284
• SMILES: N1(C(=O)c2cc(c(cc2)O)OC)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C23H23NO5/c1-27-19-7-5-15-11-17(4-3-16(15)12-19)22-14-24(9-10-29-22)23(26)18-6-8-20(25)21(13-18)28-2/h3-8,11-13,22,25H,9-10,14H2,1-2H3
• InChIKey: BZQWCASMCBSCJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.942502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2073913
• LogD (pH = 7.4): 3.1953588
• Log P: 3.207547
• 摩尔折射率: 109.6446 cm^3
• 极化性: 43.21554 Å^3
• 极化表面积: 68.23 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.7
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 4