3-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 526044
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C20H25N3O3/c1-3-22-12-9-21-19(22)14-7-10-23(11-8-14)20(25)17-13(2)26-16-6-4-5-15(24)18(16)17/h9,12,14H,3-8,10-11H2,1-2H3
• InChIKey: WTUYRQRJVPDSTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.103306
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8552921
• LogD (pH = 7.4): 1.5069976
• Log P: 1.5377985
• 摩尔折射率: 99.7301 cm^3
• 极化性: 37.008736 Å^3
• 极化表面积: 68.34 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: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.83
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 3