3-(propan-2-yl)-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 773876
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(cc(no1)C(C)C)C(=O)Nc1c(C(=O)NCc2ncccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1NC(=O)c1onc(c1)C(C)C)NCc1ccccn1
• InChI: InChI=1S/C20H20N4O3/c1-13(2)17-11-18(27-24-17)20(26)23-16-9-4-3-8-15(16)19(25)22-12-14-7-5-6-10-21-14/h3-11,13H,12H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: VZNFNSVOGIFPMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-(2-{[(pyridin-2-ylmethyl)amino]carbonyl}phenyl)isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.201031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.01918
• LogD (pH = 7.4): 3.0362751
• Log P: 3.0371585
• 摩尔折射率: 102.6125 cm^3
• 极化性: 37.76351 Å^3
• 极化表面积: 97.12 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: 2
• Log P: 2.16
• LOG S: -2.4
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6