N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 224452
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H20N2O3/c22-18(15-10-13-5-3-7-16(13)21-19(15)23)20-11-17-14-6-2-1-4-12(14)8-9-24-17/h1-2,4,6,10,17H,3,5,7-9,11H2,(H,20,22)(H,21,23)
• InChIKey: OMMNRCJCESJXQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

登记号

• PubChem SID: 164280362
• PubChem CID: 51052390

理论计算性质

• Acid pKa: 10.964277
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3022187
• LogD (pH = 7.4): 1.3021171
• Log P: 1.3022221
• 摩尔折射率: 92.2973 cm^3
• 极化性: 34.62901 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds