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

• ChemBase编号: 651279
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: n1c(onc1C)C(NCc1c(c(c(cc1C)C)CO)C)CC
• Canonical SMILES: CCC(c1onc(n1)C)NCc1c(C)cc(c(c1C)CO)C
• InChI: InChI=1S/C17H25N3O2/c1-6-16(17-19-13(5)20-22-17)18-8-14-10(2)7-11(3)15(9-21)12(14)4/h7,16,18,21H,6,8-9H2,1-5H3
• InChIKey: QQEIPFWJGTXJLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9812363
• LogD (pH = 7.4): 3.335885
• Log P: 3.4781823
• 摩尔折射率: 89.4435 cm^3
• 极化性: 33.428886 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -1.63
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 6