N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 784690
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(C(=O)NCc2noc(c2)c2ccc(cc2)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)c1onc(c1)CNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C21H23N3O4/c1-15-2-4-16(5-3-15)20-11-18(23-28-20)12-22-21(25)17-10-19(27-14-17)13-24-6-8-26-9-7-24/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,22,25)
• InChIKey: ZVNFKPJKDIXGEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-{[5-(4-methylphenyl)-3-isoxazolyl]methyl}-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.650504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7509214
• LogD (pH = 7.4): 2.075639
• Log P: 2.0818434
• 摩尔折射率: 105.6285 cm^3
• 极化性: 40.85892 Å^3
• 极化表面积: 80.74 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: 1
• Log P: 1.5
• LOG S: -3.26
• 极化表面积: 80.74 Å^2
• 可自由旋转的化学键: 6