4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)butanamide

• ChemBase编号: 429505
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(nc(on1)CCCC(=O)N(Cc1cscc1)CC(C)C)c1occc1
• Canonical SMILES: CC(CN(C(=O)CCCc1onc(n1)c1ccco1)Cc1ccsc1)C
• InChI: InChI=1S/C19H23N3O3S/c1-14(2)11-22(12-15-8-10-26-13-15)18(23)7-3-6-17-20-19(21-25-17)16-5-4-9-24-16/h4-5,8-10,13-14H,3,6-7,11-12H2,1-2H3
• InChIKey: IDZVYPWKOJZKAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)butanamide
• IUPAC传统名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)butanamide
• 别名: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-isobutyl-N-(3-thienylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.994547
• LogD (pH = 7.4): 3.9945471
• Log P: 3.9945471
• 摩尔折射率: 111.4893 cm^3
• 极化性: 38.6516 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.81
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 9