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

• ChemBase编号: 577227
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(C2N(C(=O)c3oc(cc3)Cn3cncc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)c1ccc(o1)Cn1ccnc1
• InChI: InChI=1S/C18H20N4O3/c1-12-17(13(2)25-20-12)15-4-3-8-22(15)18(23)16-6-5-14(24-16)10-21-9-7-19-11-21/h5-7,9,11,15H,3-4,8,10H2,1-2H3
• InChIKey: OSPCZERLIBNXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-{1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole
• 别名: 4-{1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]pyrrolidin-2-yl}-3,5-dimethylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.44046345
• LogD (pH = 7.4): 0.90508825
• Log P: 0.9666797
• 摩尔折射率: 92.6693 cm^3
• 极化性: 34.007343 Å^3
• 极化表面积: 77.3 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: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.06
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 4