1-(6-methyl-2-phenyl-1,2-diazinan-1-yl)-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 779529
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(=O)Cn2c(ncc2)c2ccccc2)N(c2ccccc2)CCCC1C
• Canonical SMILES: CC1CCCN(N1C(=O)Cn1ccnc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-18-9-8-15-25(20-12-6-3-7-13-20)26(18)21(27)17-24-16-14-23-22(24)19-10-4-2-5-11-19/h2-7,10-14,16,18H,8-9,15,17H2,1H3
• InChIKey: VKTOABWITVDBDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-phenyl-1,2-diazinan-1-yl)-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(6-methyl-2-phenyl-1,2-diazinan-1-yl)-2-(2-phenylimidazol-1-yl)ethanone
• 别名: 3-methyl-1-phenyl-2-[(2-phenyl-1H-imidazol-1-yl)acetyl]hexahydropyridazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4068346
• LogD (pH = 7.4): 3.9507551
• Log P: 3.9694307
• 摩尔折射率: 127.2603 cm^3
• 极化性: 41.52587 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.09
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4