5-ethyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 832939
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(cc(oc1CC)C(=O)NCc1onc(c1)CCC)CN1CCCC1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1cc(c(o1)CC)CN1CCCC1
• InChI: InChI=1S/C19H27N3O3/c1-3-7-15-11-16(25-21-15)12-20-19(23)18-10-14(17(4-2)24-18)13-22-8-5-6-9-22/h10-11H,3-9,12-13H2,1-2H3,(H,20,23)
• InChIKey: CSYFWXRFODUEJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-[(3-propylisoxazol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.935326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12006645
• LogD (pH = 7.4): 1.652998
• Log P: 2.4625812
• 摩尔折射率: 97.9329 cm^3
• 极化性: 36.522312 Å^3
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.07
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 8