1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2-(3-methoxyphenyl)pyrrolidine

• ChemBase编号: 650647
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C(=O)(N1C(c2cc(OC)ccc2)CCC1)c1c2c(onc2C)nc(c1)C
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C20H21N3O3/c1-12-10-16(18-13(2)22-26-19(18)21-12)20(24)23-9-5-8-17(23)14-6-4-7-15(11-14)25-3/h4,6-7,10-11,17H,5,8-9H2,1-3H3
• InChIKey: DVUXYVHTPFGZFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2-(3-methoxyphenyl)pyrrolidine
• IUPAC传统名: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2-(3-methoxyphenyl)pyrrolidine
• 别名: 4-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-3,6-dimethylisoxazolo[5,4-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0995562
• LogD (pH = 7.4): 2.0995579
• Log P: 2.0995579
• 摩尔折射率: 97.9652 cm^3
• 极化性: 37.390537 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 1.56
• LOG S: -3.09
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3