N-{2-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase编号: 861223
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)NCCNC(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C19H18N4O3/c1-23-16-7-3-2-6-14(16)15(11-17(23)24)19(26)22-10-9-21-18(25)13-5-4-8-20-12-13/h2-8,11-12H,9-10H2,1H3,(H,21,25)(H,22,26)
• InChIKey: BPZJPTRPTHVBOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(1-methyl-2-oxoquinolin-4-yl)formamido]ethyl}pyridine-3-carboxamide
• 别名: 1-methyl-2-oxo-N-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.787114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.022292191
• LogD (pH = 7.4): 0.027329026
• Log P: 0.027393872
• 摩尔折射率: 97.0204 cm^3
• 极化性: 36.267563 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 0.46
• LOG S: -2.15
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5