1-[(3S)-3-ethylmorpholin-4-yl]-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-one

• ChemBase编号: 677538
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(noc1CCCC(=O)N1[C@H](COCC1)CC)c1ccncc1
• Canonical SMILES: CC[C@H]1COCCN1C(=O)CCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C17H22N4O3/c1-2-14-12-23-11-10-21(14)16(22)5-3-4-15-19-17(20-24-15)13-6-8-18-9-7-13/h6-9,14H,2-5,10-12H2,1H3/t14-/m0/s1
• InChIKey: CDSHEVWPNBKKMZ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-ethylmorpholin-4-yl]-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• IUPAC传统名: 1-[(3S)-3-ethylmorpholin-4-yl]-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• 别名: (3S)-3-ethyl-4-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanoyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6285039
• LogD (pH = 7.4): 1.6290535
• Log P: 1.6290605
• 摩尔折射率: 99.4962 cm^3
• 极化性: 34.432453 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.34
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6