N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 574495
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC(c1nc(no1)C)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C15H21N5O4/c1-3-12(15-16-10(2)18-24-15)17-14(21)13-8-11(23-19-13)9-20-4-6-22-7-5-20/h8,12H,3-7,9H2,1-2H3,(H,17,21)
• InChIKey: OPEOZMJEJCGEER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.936584
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.42331734
• LogD (pH = 7.4): 0.5915255
• Log P: 0.59416467
• 摩尔折射率: 86.7958 cm^3
• 极化性: 32.000385 Å^3
• 极化表面积: 106.52 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: 8
• 质子供体: 1
• Log P: -1.75
• LOG S: -1.46
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 6