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

• ChemBase编号: 620255
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1c(C2CN(C(=O)C2)Cc2ccncc2)onc1CN1CCOCC1
• Canonical SMILES: O=C1CC(CN1Cc1ccncc1)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C17H21N5O3/c23-16-9-14(11-22(16)10-13-1-3-18-4-2-13)17-19-15(20-25-17)12-21-5-7-24-8-6-21/h1-4,14H,5-12H2
• InChIKey: MBKZPCZIRDHWRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• 别名: 4-[3-(4-morpholinylmethyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.25202274
• LogD (pH = 7.4): -0.12938465
• Log P: -0.127575
• 摩尔折射率: 91.2952 cm^3
• 极化性: 34.573277 Å^3
• 极化表面积: 84.59 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: 7
• 质子供体: 0
• Log P: -0.86
• LOG S: -0.98
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5