2-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}quinoline

• ChemBase编号: 603178
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(C2N(Cc3nc4c(cc3)cccc4)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C19H21N3O/c1-13-19(14(2)23-21-13)18-8-5-11-22(18)12-16-10-9-15-6-3-4-7-17(15)20-16/h3-4,6-7,9-10,18H,5,8,11-12H2,1-2H3
• InChIKey: HBTPKNDCASKCIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}quinoline
• IUPAC传统名: 2-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}quinoline
• 别名: 2-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9121901
• LogD (pH = 7.4): 2.6004677
• Log P: 3.0392838
• 摩尔折射率: 91.0068 cm^3
• 极化性: 36.07337 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.72
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3