2-(3-methyl-1,2-oxazol-5-yl)-1-(6-methyl-2-phenyl-1,2-diazinan-1-yl)ethan-1-one

• ChemBase编号: 352860
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(C(=O)Cc2onc(c2)C)N(c2ccccc2)CCCC1C
• Canonical SMILES: CC1CCCN(N1C(=O)Cc1onc(c1)C)c1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-13-11-16(22-18-13)12-17(21)20-14(2)7-6-10-19(20)15-8-4-3-5-9-15/h3-5,8-9,11,14H,6-7,10,12H2,1-2H3
• InChIKey: BFANJCKQOLMUIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-(6-methyl-2-phenyl-1,2-diazinan-1-yl)ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-(6-methyl-2-phenyl-1,2-diazinan-1-yl)ethanone
• 别名: 3-methyl-2-[(3-methylisoxazol-5-yl)acetyl]-1-phenylhexahydropyridazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.414802
• LogD (pH = 7.4): 2.4151318
• Log P: 2.4151359
• 摩尔折射率: 95.4412 cm^3
• 极化性: 32.1746 Å^3
• 极化表面积: 49.58 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.96
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3