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

• ChemBase编号: 527887
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1c(C)oc2c1C(=O)CCC2)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H21N3O3/c1-11-15(16-13(22)3-2-4-14(16)24-11)18(23)21-9-5-12(6-10-21)17-19-7-8-20-17/h7-8,12H,2-6,9-10H2,1H3,(H,19,20)
• InChIKey: LIGHXNSOUQDDPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.96

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.893452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18905869
• LogD (pH = 7.4): 0.9120676
• Log P: 0.9573145
• 摩尔折射率: 90.0848 cm^3
• 极化性: 33.419827 Å^3
• 极化表面积: 79.2 Å^2