4-{1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 572459
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: N1(C(=O)c2c(cc(o2)COc2ccccc2)C)CC(C1)c1ccncc1
• Canonical SMILES: Cc1cc(oc1C(=O)N1CC(C1)c1ccncc1)COc1ccccc1
• InChI: InChI=1S/C21H20N2O3/c1-15-11-19(14-25-18-5-3-2-4-6-18)26-20(15)21(24)23-12-17(13-23)16-7-9-22-10-8-16/h2-11,17H,12-14H2,1H3
• InChIKey: KNZCEDQZLDAZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 4-{1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]azetidin-3-yl}pyridine
• 别名: 4-{1-[3-methyl-5-(phenoxymethyl)-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): 2.5012698
• LogD (pH = 7.4): 2.6138973
• Log P: 2.6155992
• 摩尔折射率: 98.5661 cm^3
• 极化性: 37.393814 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.55
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5