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

• ChemBase编号: 657884
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(C(=O)N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)[nH]cc(c1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C21H22N2O3/c1-14-9-19(22-12-14)21(24)23-7-8-26-20(13-23)17-4-3-16-11-18(25-2)6-5-15(16)10-17/h3-6,9-12,20,22H,7-8,13H2,1-2H3
• InChIKey: WUDKEYCKRVGSAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7335415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.18209
• LogD (pH = 7.4): 3.18209
• Log P: 3.18209
• 摩尔折射率: 100.878 cm^3
• 极化性: 39.57748 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: 1.72
• LOG S: -3.22
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 3