5-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 619741
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(ncoc1C)C(=O)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1ncoc1C
• InChI: InChI=1S/C16H21N3O4/c1-11-3-4-14(23-11)13(19-5-7-21-8-6-19)9-17-16(20)15-12(2)22-10-18-15/h3-4,10,13H,5-9H2,1-2H3,(H,17,20)
• InChIKey: LSFXZDFCRQMHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 5-methyl-N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.229528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18641104
• LogD (pH = 7.4): 0.41519934
• Log P: 0.41905743
• 摩尔折射率: 84.4372 cm^3
• 极化性: 31.757732 Å^3
• 极化表面积: 80.74 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: -0.52
• LOG S: -2.4
• 极化表面积: 80.74 Å^2
• 可自由旋转的化学键: 5