benzyl(cyclobutylmethyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 431900
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(nc(on1)CN(Cc1ccccc1)CC1CCC1)c1sccc1
• Canonical SMILES: C1CC(C1)CN(Cc1onc(n1)c1cccs1)Cc1ccccc1
• InChI: InChI=1S/C19H21N3OS/c1-2-6-15(7-3-1)12-22(13-16-8-4-9-16)14-18-20-19(21-23-18)17-10-5-11-24-17/h1-3,5-7,10-11,16H,4,8-9,12-14H2
• InChIKey: QHPKWAAZXHLJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(cyclobutylmethyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: benzyl(cyclobutylmethyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-benzyl-1-cyclobutyl-N-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4249403
• LogD (pH = 7.4): 4.180265
• Log P: 4.786513
• 摩尔折射率: 108.0004 cm^3
• 极化性: 37.67048 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.62
• LOG S: -3.41
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7