5-(morpholin-4-ylmethyl)-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 491157
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)c1noc(c1)CN1CCOCC1)C
• Canonical SMILES: CC(c1nncn1C(C)C)NC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H24N6O3/c1-11(2)22-10-17-19-15(22)12(3)18-16(23)14-8-13(25-20-14)9-21-4-6-24-7-5-21/h8,10-12H,4-7,9H2,1-3H3,(H,18,23)
• InChIKey: VJOWNVBPHNKSFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.178922
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.44554427
• LogD (pH = 7.4): -0.27723873
• Log P: -0.2746035
• 摩尔折射率: 94.2664 cm^3
• 极化性: 34.601704 Å^3
• 极化表面积: 98.31 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: 7
• 质子供体: 1
• Log P: -1.78
• LOG S: -1.53
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6