N,5-diethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 665466
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(oc(c(c1)CN1CCCC1)CC)C(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)c1cc(c(o1)CC)CN1CCCC1)Cc1noc(n1)C
• InChI: InChI=1S/C18H26N4O3/c1-4-15-14(11-21-8-6-7-9-21)10-16(24-15)18(23)22(5-2)12-17-19-13(3)25-20-17/h10H,4-9,11-12H2,1-3H3
• InChIKey: AAMASBSIRPFMNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7857422
• LogD (pH = 7.4): 1.0015715
• Log P: 1.8088781
• 摩尔折射率: 97.0068 cm^3
• 极化性: 35.67758 Å^3
• 极化表面积: 75.61 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: 0
• Log P: 1.57
• LOG S: -3.06
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 7