N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 553246
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1oc(cc1)CN1CCCC1)C
• Canonical SMILES: CC(c1onc(n1)CC(C)C)NC(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C18H26N4O3/c1-12(2)10-16-20-18(25-21-16)13(3)19-17(23)15-7-6-14(24-15)11-22-8-4-5-9-22/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,19,23)
• InChIKey: ZBBFKJBNRUPTHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.597009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.02910871
• LogD (pH = 7.4): 1.7298828
• Log P: 2.3510363
• 摩尔折射率: 95.8357 cm^3
• 极化性: 35.751427 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.04
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 7