N-[2-(dimethylamino)ethyl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)butanamide

• ChemBase编号: 718832
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(nc(on1)CCCC(=O)N(CC1OCCC1)CCN(C)C)c1occc1
• Canonical SMILES: CN(CCN(C(=O)CCCc1onc(n1)c1ccco1)CC1CCCO1)C
• InChI: InChI=1S/C19H28N4O4/c1-22(2)10-11-23(14-15-6-4-12-25-15)18(24)9-3-8-17-20-19(21-27-17)16-7-5-13-26-16/h5,7,13,15H,3-4,6,8-12,14H2,1-2H3
• InChIKey: YPSVZAKCTXPOTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)butanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)butanamide
• 别名: N-[2-(dimethylamino)ethyl]-4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-(tetrahydrofuran-2-ylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2575828
• LogD (pH = 7.4): 0.52515227
• Log P: 1.6248972
• 摩尔折射率: 112.3005 cm^3
• 极化性: 39.273613 Å^3
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.66
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 10