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

• ChemBase编号: 823733
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1c(onc1CC1CC1)CN(Cc1ccccc1)CC1CCC1
• Canonical SMILES: C1CC(C1)CN(Cc1onc(n1)CC1CC1)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-2-5-16(6-3-1)12-22(13-17-7-4-8-17)14-19-20-18(21-23-19)11-15-9-10-15/h1-3,5-6,15,17H,4,7-14H2
• InChIKey: XGYAHEVDLKTFPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(cyclobutylmethyl){[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: benzyl(cyclobutylmethyl){[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-benzyl-1-cyclobutyl-N-{[3-(cyclopropylmethyl)-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): 2.3186564
• LogD (pH = 7.4): 3.9124167
• Log P: 4.2102485
• 摩尔折射率: 92.2981 cm^3
• 极化性: 35.27343 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -3.18
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8