N-(furan-2-ylmethyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 529153
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1c(noc1CCC(=O)N(Cc1occc1)CC=C)c1cc(ccc1)C
• Canonical SMILES: C=CCN(C(=O)CCc1onc(n1)c1cccc(c1)C)Cc1ccco1
• InChI: InChI=1S/C20H21N3O3/c1-3-11-23(14-17-8-5-12-25-17)19(24)10-9-18-21-20(22-26-18)16-7-4-6-15(2)13-16/h3-8,12-13H,1,9-11,14H2,2H3
• InChIKey: QROXYBBWRVESNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-N-(2-furylmethyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8435678
• LogD (pH = 7.4): 3.843568
• Log P: 3.843568
• 摩尔折射率: 110.2422 cm^3
• 极化性: 37.792465 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: 2.73
• LOG S: -4.09
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 8