2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-(piperidine-1-sulfonyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 671852
• 分子式: C15H25N5O4S
• 平均质量: 371.4551
• 单一同位素质量: 371.16272531
• SMILES: S(=O)(=O)(N1CCN(C(=O)Cc2nonc2C)CCC1)N1CCCCC1
• Canonical SMILES: O=C(N1CCCN(CC1)S(=O)(=O)N1CCCCC1)Cc1nonc1C
• InChI: InChI=1S/C15H25N5O4S/c1-13-14(17-24-16-13)12-15(21)18-6-5-9-20(11-10-18)25(22,23)19-7-3-2-4-8-19/h2-12H2,1H3
• InChIKey: APFMVQASOYPXRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-(piperidine-1-sulfonyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-(piperidine-1-sulfonyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-(piperidin-1-ylsulfonyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1718551
• LogD (pH = 7.4): -1.1718543
• Log P: -1.1718543
• 摩尔折射率: 93.0691 cm^3
• 极化性: 36.040672 Å^3
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.29
• LOG S: -2.12
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 2