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

• ChemBase编号: 763349
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(nc(on1)CCC(=O)N(Cc1cscc1)C(CC)C)c1occc1
• Canonical SMILES: CCC(N(C(=O)CCc1onc(n1)c1ccco1)Cc1ccsc1)C
• InChI: InChI=1S/C18H21N3O3S/c1-3-13(2)21(11-14-8-10-25-12-14)17(22)7-6-16-19-18(20-24-16)15-5-4-9-23-15/h4-5,8-10,12-13H,3,6-7,11H2,1-2H3
• InChIKey: CQQMDANLIQLSMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(sec-butyl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: N-(sec-butyl)-3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6039016
• LogD (pH = 7.4): 3.6039019
• Log P: 3.6039019
• 摩尔折射率: 106.8355 cm^3
• 极化性: 36.817 Å^3
• 极化表面积: 72.37 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: 0
• Log P: 2.91
• LOG S: -4.31
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 8