5-(morpholin-4-ylmethyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 652340
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCc1cc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C19H21N5O3/c25-19(18-11-16(27-23-18)13-24-6-8-26-9-7-24)20-12-15-10-17(22-21-15)14-4-2-1-3-5-14/h1-5,10-11H,6-9,12-13H2,(H,20,25)(H,21,22)
• InChIKey: WVCBJVMUVLTIOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(morpholin-4-ylmethyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.191743
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2515931
• LogD (pH = 7.4): 1.4199533
• Log P: 1.4225893
• 摩尔折射率: 101.5395 cm^3
• 极化性: 39.04068 Å^3
• 极化表面积: 96.28 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: 6
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.98
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 6