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

• ChemBase编号: 698831
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: n1c(noc1CN(Cc1c(ccs1)C)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(Cc1sccc1C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N3OS/c1-3-10-21(12-16-14(2)9-11-23-16)13-17-19-18(20-22-17)15-7-5-4-6-8-15/h3-9,11H,1,10,12-13H2,2H3
• InChIKey: AXBCKEJOTFNTBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.20775 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.738586
• LogD (pH = 7.4): 5.0048985
• Log P: 5.114936
• 摩尔折射率: 105.6613 cm^3

Provided by Chembridge

• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.04