2-{1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 471106
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C17H16N4O2/c22-17(21-9-13(10-21)15-3-1-2-6-19-15)16-5-4-14(23-16)11-20-8-7-18-12-20/h1-8,12-13H,9-11H2
• InChIKey: SZEJYHPPBURASJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 2-{1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]azetidin-3-yl}pyridine
• 别名: 2-{1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.12809332
• LogD (pH = 7.4): 0.6252194
• Log P: 0.6872427
• 摩尔折射率: 84.3831 cm^3
• 极化性: 31.713972 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: -0.32
• LOG S: -1.19
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4