(2,1,3-benzoxadiazol-4-ylmethyl)[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]ethylamine

• ChemBase编号: 421753
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1c(noc1C1CCC1)CN(Cc1c2c(non2)ccc1)CC
• Canonical SMILES: CCN(Cc1cccc2c1non2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H19N5O2/c1-2-21(9-12-7-4-8-13-15(12)20-23-18-13)10-14-17-16(22-19-14)11-5-3-6-11/h4,7-8,11H,2-3,5-6,9-10H2,1H3
• InChIKey: LUCHJULAVFPGBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]ethylamine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]ethylamine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl)[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]ethylamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.493342
• LogD (pH = 7.4): 3.1184003
• Log P: 3.1366065
• 摩尔折射率: 86.6064 cm^3
• 极化性: 33.127853 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.85
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6