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

• ChemBase编号: 399878
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: N1(C(=O)CC(c2nc(no2)CN2CCOCC2)C1)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C14H20N4O3/c19-13-7-10(8-18(13)11-1-2-11)14-15-12(16-21-14)9-17-3-5-20-6-4-17/h10-11H,1-9H2
• InChIKey: RERYIWPXDMAVOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.19781432
• LogD (pH = 7.4): -0.18404333
• Log P: -0.1838649
• 摩尔折射率: 76.0507 cm^3
• 极化性: 28.864456 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: -0.71
• LOG S: -2.04
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4