4-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]pyridine

• ChemBase编号: 702304
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: c1(C(=O)N2CC(C2)c2ccncc2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C19H18N2O2/c1-12-3-4-16-13(2)18(23-17(16)9-12)19(22)21-10-15(11-21)14-5-7-20-8-6-14/h3-9,15H,10-11H2,1-2H3
• InChIKey: KFOWHQVBXFWPDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]pyridine
• IUPAC传统名: 4-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]pyridine
• 别名: 4-{1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.546766
• LogD (pH = 7.4): 2.6593938
• Log P: 2.6610954
• 摩尔折射率: 88.9817 cm^3
• 极化性: 34.568253 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.39
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2