2-[methyl({5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl})amino]-1-phenylethan-1-ol

• ChemBase编号: 670179
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(onc1C(C)C)c1cnc(N(CC(c2ccccc2)O)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)C(C)C)CC(c1ccccc1)O
• InChI: InChI=1S/C19H22N4O2/c1-13(2)18-21-19(25-22-18)15-9-10-17(20-11-15)23(3)12-16(24)14-7-5-4-6-8-14/h4-11,13,16,24H,12H2,1-3H3
• InChIKey: BUZSIFYXSMBDBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl})amino]-1-phenylethan-1-ol
• IUPAC传统名: 2-{[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl](methyl)amino}-1-phenylethanol
• 别名: 2-[[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl](methyl)amino]-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.095509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1467857
• LogD (pH = 7.4): 4.231036
• Log P: 4.232229
• 摩尔折射率: 108.7618 cm^3
• 极化性: 37.13412 Å^3
• 极化表面积: 75.28 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: 1
• Log P: 2.98
• LOG S: -5.03
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5