2-(6-methoxynaphthalen-2-yl)-4-(1H-pyrrole-3-carbonyl)morpholine

• ChemBase编号: 582872
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: N1(C(=O)c2c[nH]cc2)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C20H20N2O3/c1-24-18-5-4-14-10-16(3-2-15(14)11-18)19-13-22(8-9-25-19)20(23)17-6-7-21-12-17/h2-7,10-12,19,21H,8-9,13H2,1H3
• InChIKey: ACEQGSJTPUJKPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxynaphthalen-2-yl)-4-(1H-pyrrole-3-carbonyl)morpholine
• IUPAC传统名: 2-(6-methoxynaphthalen-2-yl)-4-(1H-pyrrole-3-carbonyl)morpholine
• 别名: 2-(6-methoxy-2-naphthyl)-4-(1H-pyrrol-3-ylcarbonyl)morpholine

理论计算性质

JChem

• Acid pKa: 14.698471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7486675
• LogD (pH = 7.4): 2.7486675
• Log P: 2.7486675
• 摩尔折射率: 95.9593 cm^3
• 极化性: 37.81217 Å^3
• 极化表面积: 54.56 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.04
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 3