N-methyl-2-propyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 664106
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(cc(o1)CN(C(=O)c1cc(ncc1)CCC)C)c1ncccc1
• Canonical SMILES: CCCc1nccc(c1)C(=O)N(Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C19H20N4O2/c1-3-6-15-11-14(8-10-20-15)19(24)23(2)13-16-12-18(22-25-16)17-7-4-5-9-21-17/h4-5,7-12H,3,6,13H2,1-2H3
• InChIKey: ZXEBIOKROYVUSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-propyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: N-methyl-2-propyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyridine-4-carboxamide
• 别名: N-methyl-2-propyl-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5310879
• LogD (pH = 7.4): 2.5401962
• Log P: 2.5403137
• 摩尔折射率: 94.7597 cm^3
• 极化性: 37.02997 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.54
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6