N-methyl-3-(propan-2-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 593260
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C1(C(=O)N(Cc2cc(no2)c2ccncc2)C)ON=C(C1)C(C)C
• Canonical SMILES: CC(C1=NOC(C1)C(=O)N(Cc1onc(c1)c1ccncc1)C)C
• InChI: InChI=1S/C17H20N4O3/c1-11(2)14-9-16(24-19-14)17(22)21(3)10-13-8-15(20-23-13)12-4-6-18-7-5-12/h4-8,11,16H,9-10H2,1-3H3
• InChIKey: ZMDCKEJAKFKJEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(propan-2-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-methyl-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.354555
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8229228
• LogD (pH = 7.4): 1.8302621
• Log P: 1.8303562
• 摩尔折射率: 87.8254 cm^3
• 极化性: 34.84403 Å^3
• 极化表面积: 80.82 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: 6
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.17
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 5