N,N-dimethyl-5-{[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 490346
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)Cc1oc(C(=O)N(C)C)cc1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1ccc(o1)C(=O)N(C)C)C
• InChI: InChI=1S/C20H30N2O3/c1-15(2)7-6-11-20(3)12-10-18(23)22(14-20)13-16-8-9-17(25-16)19(24)21(4)5/h7-9H,6,10-14H2,1-5H3
• InChIKey: BJGADRJUSCWUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]methyl}furan-2-carboxamide
• 别名: N,N-dimethyl-5-{[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]methyl}-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4940367
• LogD (pH = 7.4): 2.4940367
• Log P: 2.4940367
• 摩尔折射率: 100.1807 cm^3
• 极化性: 37.894405 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.39
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6