2-{2-[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]ethyl}-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 456001
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1=C(CCC(=O)N1CCN1C(=O)CCC(C1)(CCC=C(C)C)C)c1ccccc1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)CCN1N=C(CCC1=O)c1ccccc1)C
• InChI: InChI=1S/C24H33N3O2/c1-19(2)8-7-14-24(3)15-13-22(28)26(18-24)16-17-27-23(29)12-11-21(25-27)20-9-5-4-6-10-20/h4-6,8-10H,7,11-18H2,1-3H3
• InChIKey: AXKXJQIYWNZTPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]ethyl}-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-{2-[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]ethyl}-6-phenyl-4,5-dihydropyridazin-3-one
• 别名: 2-{2-[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]ethyl}-6-phenyl-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5457234
• LogD (pH = 7.4): 3.5457876
• Log P: 3.5457885
• 摩尔折射率: 116.989 cm^3
• 极化性: 44.911358 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -6.65
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 7