2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 496898
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: N1(C(=O)Cc2c3c(oc2)cc(cc3C)C)C(c2ncccc2)CCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)occ2CC(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C21H22N2O2/c1-14-10-15(2)21-16(13-25-19(21)11-14)12-20(24)23-9-5-7-18(23)17-6-3-4-8-22-17/h3-4,6,8,10-11,13,18H,5,7,9,12H2,1-2H3
• InChIKey: RHKKHEFRGJYXQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-{1-[(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6291234
• LogD (pH = 7.4): 3.6432133
• Log P: 3.6433961
• 摩尔折射率: 97.1245 cm^3
• 极化性: 38.46553 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 3.34
• LOG S: -3.19
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3