5-{1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 668927
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2oc(cc2)Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C18H21N5O3/c1-12(2)16-20-17(26-21-16)14-4-3-8-23(14)18(24)15-6-5-13(25-15)10-22-9-7-19-11-22/h5-7,9,11-12,14H,3-4,8,10H2,1-2H3
• InChIKey: TVJIINVJISERTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-2-yl}-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-{1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-2-pyrrolidinyl}-3-isopropyl-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): 1.2479739
• LogD (pH = 7.4): 1.8208293
• Log P: 1.8889881
• 摩尔折射率: 95.3301 cm^3
• 极化性: 35.079414 Å^3
• 极化表面积: 90.19 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: 6
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.18
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 5