3-{5-[(2S)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 380877
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(C(=O)N2[C@H](c3nc(no3)c3cnccc3)CCC2)cc(no1)C(C)C
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)c1cccnc1)c1onc(c1)C(C)C
• InChI: InChI=1S/C18H19N5O3/c1-11(2)13-9-15(25-21-13)18(24)23-8-4-6-14(23)17-20-16(22-26-17)12-5-3-7-19-10-12/h3,5,7,9-11,14H,4,6,8H2,1-2H3/t14-/m0/s1
• InChIKey: LNOXMQSWELCEHL-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2S)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 3-{5-[(2S)-1-(3-isopropyl-1,2-oxazole-5-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 3-(5-{(2S)-1-[(3-isopropylisoxazol-5-yl)carbonyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.325487
• LogD (pH = 7.4): 2.331188
• Log P: 2.3312612
• 摩尔折射率: 105.1384 cm^3
• 极化性: 35.382706 Å^3
• 极化表面积: 98.15 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: 0.43
• LOG S: -2.14
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4