diethyl({5-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}methyl)amine

• ChemBase编号: 609394
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(c2nc(no2)C2COCC2)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1oc(c(c1)c1onc(n1)C1COCC1)C)CC
• InChI: InChI=1S/C16H23N3O3/c1-4-19(5-2)9-13-8-14(11(3)21-13)16-17-15(18-22-16)12-6-7-20-10-12/h8,12H,4-7,9-10H2,1-3H3
• InChIKey: MUDNGQGIBPKRIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({5-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}methyl)amine
• IUPAC传统名: diethyl({5-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}methyl)amine
• 别名: N-ethyl-N-({5-methyl-4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-2-furyl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9229973
• LogD (pH = 7.4): 0.7930619
• Log P: 2.2306018
• 摩尔折射率: 95.9763 cm^3
• 极化性: 32.354843 Å^3
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.28
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 6