5-[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 693255
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c24-19(15-16(12-8-9-12)25-11-20-15)23-10-4-7-14(23)18-21-17(22-26-18)13-5-2-1-3-6-13/h1-3,5-6,11-12,14H,4,7-10H2
• InChIKey: GTSICOTYTJYCJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• 别名: 5-{1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-2-pyrrolidinyl}-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7574255
• LogD (pH = 7.4): 2.7574255
• Log P: 2.7574255
• 摩尔折射率: 104.8634 cm^3
• 极化性: 35.52447 Å^3
• 极化表面积: 85.26 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: 1.46
• LOG S: -3.0
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4