methyl 4-{5-[1-(1-methyl-6-oxopiperidin-3-yl)-1H-imidazol-2-yl]furan-2-yl}benzoate

• ChemBase编号: 324136
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(n(C2CN(C(=O)CC2)C)ccn1)c1oc(cc1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(o1)c1nccn1C1CCC(=O)N(C1)C
• InChI: InChI=1S/C21H21N3O4/c1-23-13-16(7-10-19(23)25)24-12-11-22-20(24)18-9-8-17(28-18)14-3-5-15(6-4-14)21(26)27-2/h3-6,8-9,11-12,16H,7,10,13H2,1-2H3
• InChIKey: LITQRWAQFQJKRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{5-[1-(1-methyl-6-oxopiperidin-3-yl)-1H-imidazol-2-yl]furan-2-yl}benzoate
• IUPAC传统名: methyl 4-{5-[1-(1-methyl-6-oxopiperidin-3-yl)imidazol-2-yl]furan-2-yl}benzoate
• 别名: methyl 4-{5-[1-(1-methyl-6-oxopiperidin-3-yl)-1H-imidazol-2-yl]-2-furyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1802592
• LogD (pH = 7.4): 2.2652576
• Log P: 2.2664812
• 摩尔折射率: 113.2968 cm^3
• 极化性: 41.18425 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.4
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5