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

• ChemBase编号: 676318
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(CC(=O)N2CCN(Cc3ccncc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)Cc1c(C)noc1C
• InChI: InChI=1S/C18H24N4O2/c1-14-17(15(2)24-20-14)12-18(23)22-9-3-8-21(10-11-22)13-16-4-6-19-7-5-16/h4-7H,3,8-13H2,1-2H3
• InChIKey: RNSGWVLNDOMPSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6031355
• LogD (pH = 7.4): 0.023221735
• Log P: 0.3607605
• 摩尔折射率: 93.5356 cm^3
• 极化性: 35.271095 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -0.71
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4