4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-(pyridin-3-yl)quinoline

• ChemBase编号: 331000
• 分子式: C22H21N3O
• 平均质量: 343.42164
• 单一同位素质量: 343.16846231
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1cnccc1)N1C(C=CC1)CCC
• Canonical SMILES: CCCC1C=CCN1C(=O)c1cc(nc2c1cccc2)c1cccnc1
• InChI: InChI=1S/C22H21N3O/c1-2-7-17-9-6-13-25(17)22(26)19-14-21(16-8-5-12-23-15-16)24-20-11-4-3-10-18(19)20/h3-6,8-12,14-15,17H,2,7,13H2,1H3
• InChIKey: IBNJSXWPJNGOQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-(pyridin-3-yl)quinoline
• IUPAC传统名: 4-(2-propyl-2,5-dihydropyrrole-1-carbonyl)-2-(pyridin-3-yl)quinoline
• 别名: 4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2-pyridin-3-ylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9603407
• LogD (pH = 7.4): 3.9833498
• Log P: 3.983653
• 摩尔折射率: 103.3518 cm^3
• 极化性: 41.86386 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.16
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4