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

• ChemBase编号: 464809
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C(=O)(c1n(ccc1)C)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)c1cccn1C
• InChI: InChI=1S/C21H22N2O3/c1-22-9-3-4-19(22)21(24)23-10-11-26-20(14-23)17-6-5-16-13-18(25-2)8-7-15(16)12-17/h3-9,12-13,20H,10-11,14H2,1-2H3
• InChIKey: XPBABRJASRCFCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8923447
• LogD (pH = 7.4): 2.8923447
• Log P: 2.8923447
• 摩尔折射率: 100.7335 cm^3
• 极化性: 39.574326 Å^3

Provided by Chembridge

• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.22