1-(morpholin-4-yl)-2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 564543
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1c(onc1c1ncccc1)C1N(CC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H21N5O3/c23-15(21-8-10-24-11-9-21)12-22-7-3-5-14(22)17-19-16(20-25-17)13-4-1-2-6-18-13/h1-2,4,6,14H,3,5,7-12H2
• InChIKey: KTSHXJDRIHNLGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethanone
• 别名: 4-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}acetyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.059227925
• LogD (pH = 7.4): 0.82293755
• Log P: 0.8613229
• 摩尔折射率: 101.487 cm^3
• 极化性: 35.25131 Å^3
• 极化表面积: 84.59 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: 7
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.39
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 4