4-methyl-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenol

• ChemBase编号: 836132
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2c(ccc(c2)C)O)CCC1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCCC1c1onc(n1)c1ccccc1)O
• InChI: InChI=1S/C20H19N3O3/c1-13-9-10-17(24)15(12-13)20(25)23-11-5-8-16(23)19-21-18(22-26-19)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16,24H,5,8,11H2,1H3
• InChIKey: NTYQCQWWIOGJJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenol
• IUPAC传统名: 4-methyl-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenol
• 别名: 4-methyl-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.521758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7097797
• LogD (pH = 7.4): 4.6787024
• Log P: 4.710191
• 摩尔折射率: 109.205 cm^3
• 极化性: 37.14952 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.7
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3