[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 715198
• 分子式: C18H29N5O3S
• 平均质量: 395.51956
• 单一同位素质量: 395.19911081
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN(Cc1nonc1C)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(Cc1nonc1C)C
• InChI: InChI=1S/C18H29N5O3S/c1-4-5-9-23-16(11-22(3)12-17-14(2)20-26-21-17)10-19-18(23)27(24,25)13-15-7-6-8-15/h10,15H,4-9,11-13H2,1-3H3
• InChIKey: OEPVCXODKXHSOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: [(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl](methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: ({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6799351
• LogD (pH = 7.4): 1.6916515
• Log P: 1.691803
• 摩尔折射率: 105.1927 cm^3
• 极化性: 40.63648 Å^3
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.7
• LOG S: -1.1
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 8