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

• ChemBase编号: 487099
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1c(noc1CN(CC1CC1)Cc1ccccc1)c1ncccc1
• Canonical SMILES: c1ccc(cc1)CN(Cc1onc(n1)c1ccccn1)CC1CC1
• InChI: InChI=1S/C19H20N4O/c1-2-6-15(7-3-1)12-23(13-16-9-10-16)14-18-21-19(22-24-18)17-8-4-5-11-20-17/h1-8,11,16H,9-10,12-14H2
• InChIKey: LZIHZBWBSGMMDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(cyclopropylmethyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: benzyl(cyclopropylmethyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-benzyl-1-cyclopropyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6606687
• LogD (pH = 7.4): 3.3812082
• Log P: 3.8799891
• 摩尔折射率: 103.9806 cm^3
• 极化性: 36.275387 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: 2.97
• LOG S: -2.91
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7