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

• ChemBase编号: 712325
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(nc(on1)CCC(=O)N(C1c2c(CCC1)cccc2)C)c1occc1
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C20H21N3O3/c1-23(16-9-4-7-14-6-2-3-8-15(14)16)19(24)12-11-18-21-20(22-26-18)17-10-5-13-25-17/h2-3,5-6,8,10,13,16H,4,7,9,11-12H2,1H3
• InChIKey: PEEXZTMWPSOSQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• IUPAC传统名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• 别名: 3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5459895
• LogD (pH = 7.4): 3.5459895
• Log P: 3.5459895
• 摩尔折射率: 108.2201 cm^3
• 极化性: 37.329945 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.5
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5