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

• ChemBase编号: 433252
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1nc(oc1CCC(=O)N(Cc1occc1)C)CCCc1ccccc1
• Canonical SMILES: O=C(N(Cc1ccco1)C)CCc1nnc(o1)CCCc1ccccc1
• InChI: InChI=1S/C20H23N3O3/c1-23(15-17-10-6-14-25-17)20(24)13-12-19-22-21-18(26-19)11-5-9-16-7-3-2-4-8-16/h2-4,6-8,10,14H,5,9,11-13,15H2,1H3
• InChIKey: LUOTVQRLGFDRMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1742842
• LogD (pH = 7.4): 2.1742842
• Log P: 2.1742842
• 摩尔折射率: 99.3013 cm^3
• 极化性: 37.28541 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: 1.06
• LOG S: -4.23
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 9