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

• ChemBase编号: 493771
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: n1c(onc1CN(Cc1sc(cc1)C)C)C1CC1
• Canonical SMILES: CN(Cc1ccc(s1)C)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C13H17N3OS/c1-9-3-6-11(18-9)7-16(2)8-12-14-13(17-15-12)10-4-5-10/h3,6,10H,4-5,7-8H2,1-2H3
• InChIKey: DXKVBISTCHYFFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8755896
• LogD (pH = 7.4): 3.4156494
• Log P: 3.4295423
• 摩尔折射率: 73.1262 cm^3
• 极化性: 27.229778 Å^3

Provided by Chembridge

• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -1.79