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

• ChemBase编号: 495813
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1c(C)oc2c1C(=O)CCC2)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C20H23N3O4/c1-12-16(17-14(24)6-3-7-15(17)27-12)20(26)23-9-4-5-13(11-23)18(25)19-21-8-10-22(19)2/h8,10,13H,3-7,9,11H2,1-2H3
• InChIKey: IQGSRLXZZFSRAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.00323
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1328347
• LogD (pH = 7.4): 1.1488173
• Log P: 1.1490257
• 摩尔折射率: 100.2668 cm^3
• 极化性: 37.114372 Å^3
• 极化表面积: 85.41 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: 5
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.34
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 3