methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]{[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 671291
• 分子式: C18H29N5O4S
• 平均质量: 411.51896
• 单一同位素质量: 411.19402543
• SMILES: c1(S(=O)(=O)CC2OCCC2)n(c(cn1)CN(Cc1nonc1C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)CC1CCCO1)CN(Cc1nonc1C)C)C
• InChI: InChI=1S/C18H29N5O4S/c1-13(2)9-23-15(10-22(4)11-17-14(3)20-27-21-17)8-19-18(23)28(24,25)12-16-6-5-7-26-16/h8,13,16H,5-7,9-12H2,1-4H3
• InChIKey: KWAAYDNPWFWAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]{[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]{[3-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)imidazol-4-yl]methyl}amine
• 别名: ({1-isobutyl-2-[(tetrahydro-2-furanylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 18.208723
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.7938158
• LogD (pH = 7.4): 0.80549914
• Log P: 0.8056502
• 摩尔折射率: 106.3614 cm^3
• 极化性: 41.365955 Å^3
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.77
• LOG S: 0.02
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 8