N-{8-ethoxy-1,3-dimethyl-4-oxo-2H,4H-cyclohepta[c]pyrrol-2-yl}pyridine-4-carboxamide

• ChemBase编号: 193048
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: n1(c(c2c(c1C)c(=O)cccc2OCC)C)NC(=O)c1ccncc1
• Canonical SMILES: CCOc1cccc(=O)c2c1c(C)n(c2C)NC(=O)c1ccncc1
• InChI: InChI=1S/C19H19N3O3/c1-4-25-16-7-5-6-15(23)17-12(2)22(13(3)18(16)17)21-19(24)14-8-10-20-11-9-14/h5-11H,4H2,1-3H3,(H,21,24)
• InChIKey: FUJUSWRRBGCWTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{8-ethoxy-1,3-dimethyl-4-oxo-2H,4H-cyclohepta[c]pyrrol-2-yl}pyridine-4-carboxamide
• IUPAC传统名: N-{4-ethoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl}pyridine-4-carboxamide

登记号

• PubChem SID: 164248958
• PubChem CID: 906410

理论计算性质

• Acid pKa: 10.830422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0171475
• LogD (pH = 7.4): 1.0171747
• Log P: 1.0173197
• 摩尔折射率: 100.3781 cm^3
• 极化性: 35.777565 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4
• 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