(2,4,6-trimethyl-3-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 396834
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(nonc1C)C1N(Cc2c(c(c(cc2C)C)CO)C)CCC1
• Canonical SMILES: OCc1c(C)cc(c(c1C)CN1CCCC1c1nonc1C)C
• InChI: InChI=1S/C18H25N3O2/c1-11-8-12(2)16(10-22)13(3)15(11)9-21-7-5-6-17(21)18-14(4)19-23-20-18/h8,17,22H,5-7,9-10H2,1-4H3
• InChIKey: GCPHHWMJTOMQST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,4,6-trimethyl-3-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2,4,6-trimethyl-3-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}phenyl)methanol
• 别名: (2,4,6-trimethyl-3-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.066441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5761974
• LogD (pH = 7.4): 2.301722
• Log P: 2.8314712
• 摩尔折射率: 92.879 cm^3
• 极化性: 34.54696 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -2.98
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4