1-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)azetidin-3-yl]-2-methylpiperidine

• ChemBase编号: 384717
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C20H26N2O3/c1-13-6-4-5-9-22(13)15-11-21(12-15)20(23)19-14(2)17-8-7-16(24-3)10-18(17)25-19/h7-8,10,13,15H,4-6,9,11-12H2,1-3H3
• InChIKey: KLCMNEKPDXADGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)azetidin-3-yl]-2-methylpiperidine
• IUPAC传统名: 1-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)azetidin-3-yl]-2-methylpiperidine
• 别名: 1-{1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-3-azetidinyl}-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8732221
• LogD (pH = 7.4): 2.5169158
• Log P: 2.8799407
• 摩尔折射率: 97.4339 cm^3
• 极化性: 38.468605 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.54
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3