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

• ChemBase编号: 685301
• 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(c(O)ccc2)C)CCC1
• Canonical SMILES: O=C(c1cccc(c1C)O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-13-15(9-5-11-17(13)24)20(25)23-12-6-10-16(23)19-21-18(22-26-19)14-7-3-2-4-8-14/h2-5,7-9,11,16,24H,6,10,12H2,1H3
• InChIKey: SMJAHNQYFKKBQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.275081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.060118
• LogD (pH = 7.4): 4.0544624
• Log P: 4.0601907
• 摩尔折射率: 109.205 cm^3
• 极化性: 37.149796 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: 2.62
• LOG S: -3.4
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3