2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 409666
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(CC(=O)N2CCN(c3c(C)cccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)Cc1c(C)noc1C
• InChI: InChI=1S/C19H25N3O2/c1-14-7-4-5-8-18(14)21-9-6-10-22(12-11-21)19(23)13-17-15(2)20-24-16(17)3/h4-5,7-8H,6,9-13H2,1-3H3
• InChIKey: JAGAALLAOKWFPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-(2-methylphenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1315253
• LogD (pH = 7.4): 2.2566483
• Log P: 2.2585015
• 摩尔折射率: 96.6196 cm^3
• 极化性: 35.704685 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: 2.33
• LOG S: -3.58
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3