1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 502387
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(noc1CCC(=O)N1CCN(C2CCCC2)CCC1)c1ccncc1
• Canonical SMILES: O=C(N1CCCN(CC1)C1CCCC1)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C20H27N5O2/c26-19(25-13-3-12-24(14-15-25)17-4-1-2-5-17)7-6-18-22-20(23-27-18)16-8-10-21-11-9-16/h8-11,17H,1-7,12-15H2
• InChIKey: BGARDAQWOURRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: 1-cyclopentyl-4-{3-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5237913
• LogD (pH = 7.4): 0.11002499
• Log P: 1.7743689
• 摩尔折射率: 114.2066 cm^3
• 极化性: 40.04164 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.12
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5