[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)[(1-methyl-1H-indol-6-yl)methyl]amine

• ChemBase编号: 350755
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1c(noc1C1CCC1)CN(Cc1cc2n(ccc2cc1)C)C
• Canonical SMILES: CN(Cc1noc(n1)C1CCC1)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C18H22N4O/c1-21(12-17-19-18(23-20-17)15-4-3-5-15)11-13-6-7-14-8-9-22(2)16(14)10-13/h6-10,15H,3-5,11-12H2,1-2H3
• InChIKey: VTJSEJHNPAJYPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)[(1-methyl-1H-indol-6-yl)methyl]amine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)[(1-methylindol-6-yl)methyl]amine
• 别名: 1-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-[(1-methyl-1H-indol-6-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.128616
• LogD (pH = 7.4): 3.608725
• Log P: 3.6200662
• 摩尔折射率: 91.7642 cm^3
• 极化性: 35.605118 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.1
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5