N-[1-(2-methylpropanoyl)piperidin-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 595986
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC1CN(C(=O)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)NC(=O)c1noc(c1)CN1CCOCC1)C(C)C
• InChI: InChI=1S/C18H28N4O4/c1-13(2)18(24)22-5-3-4-14(11-22)19-17(23)16-10-15(26-20-16)12-21-6-8-25-9-7-21/h10,13-14H,3-9,11-12H2,1-2H3,(H,19,23)
• InChIKey: FWKIBTWWDRGUKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.322339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22460644
• LogD (pH = 7.4): 0.39284804
• Log P: 0.39548087
• 摩尔折射率: 97.3007 cm^3
• 极化性: 36.980885 Å^3
• 极化表面积: 87.91 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: 1
• Log P: -1.39
• LOG S: -1.98
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5