[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)(quinolin-4-ylmethyl)amine

• ChemBase编号: 862138
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: n1c(noc1CN(Cc1c2c(ncc1)cccc2)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(Cc1ccnc2c1cccc2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H20N4O/c1-2-14-26(15-18-12-13-23-20-11-7-6-10-19(18)20)16-21-24-22(25-27-21)17-8-4-3-5-9-17/h2-13H,1,14-16H2
• InChIKey: MHUBPFMSDWEAIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: [(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)(quinolin-4-ylmethyl)amine
• 别名: N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(quinolin-4-ylmethyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4502838
• LogD (pH = 7.4): 4.740896
• Log P: 4.8582473
• 摩尔折射率: 117.6515 cm^3
• 极化性: 42.489033 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.08
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7