N-ethyl-N-(oxolan-2-ylmethyl)-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 540539
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1nc(oc1CCc1ccccc1)CCC(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)CCc1nnc(o1)CCc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C20H27N3O3/c1-2-23(15-17-9-6-14-25-17)20(24)13-12-19-22-21-18(26-19)11-10-16-7-4-3-5-8-16/h3-5,7-8,17H,2,6,9-15H2,1H3
• InChIKey: NWJTTYNQVFHUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(oxolan-2-ylmethyl)-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-ethyl-N-(oxolan-2-ylmethyl)-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-ethyl-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7203926
• LogD (pH = 7.4): 1.7203927
• Log P: 1.7203927
• 摩尔折射率: 100.7001 cm^3
• 极化性: 38.15767 Å^3
• 极化表面积: 68.46 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: 1.07
• LOG S: -3.9
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8