N-(1H-indol-4-ylmethyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 601782
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C18H20N4O3/c23-18(20-11-13-2-1-3-16-15(13)4-5-19-16)17-10-14(25-21-17)12-22-6-8-24-9-7-22/h1-5,10,19H,6-9,11-12H2,(H,20,23)
• InChIKey: DSGYVODSMHYETL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-4-ylmethyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1H-indol-4-ylmethyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(1H-indol-4-ylmethyl)-5-(4-morpholinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.15804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.093217
• LogD (pH = 7.4): 1.2614555
• Log P: 1.2640904
• 摩尔折射率: 94.2969 cm^3
• 极化性: 36.482563 Å^3
• 极化表面积: 83.39 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: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.8
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5