2,8-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 361704
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: C(=O)(N1C(c2onc(c2)C)CCC1)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C20H21N3O2/c1-12-6-4-7-15-16(10-13(2)21-19(12)15)20(24)23-9-5-8-17(23)18-11-14(3)22-25-18/h4,6-7,10-11,17H,5,8-9H2,1-3H3
• InChIKey: WDGRJCMGSSAVMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 2,8-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]quinoline
• 别名: 2,8-dimethyl-4-{[2-(3-methyl-5-isoxazolyl)-1-pyrrolidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6759305
• LogD (pH = 7.4): 2.679592
• Log P: 2.6796389
• 摩尔折射率: 96.2186 cm^3
• 极化性: 37.277817 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.17
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2