2-(3-methyl-1,2-oxazol-5-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 729914
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CC(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C17H22N4O2/c1-13-12-18-5-4-16(13)20-6-3-7-21(9-8-20)17(22)11-15-10-14(2)19-23-15/h4-5,10,12H,3,6-9,11H2,1-2H3
• InChIKey: IMXBAAUWMLLTPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2232017
• LogD (pH = 7.4): -0.16299863
• Log P: 0.7612688
• 摩尔折射率: 89.1905 cm^3
• 极化性: 33.05537 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.25
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3