8-(4-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)quinoline

• ChemBase编号: 756066
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: n1c(coc1C)CN1CC(c2cc(c3c4ncccc4ccc3)ncc2)CC1
• Canonical SMILES: Cc1occ(n1)CN1CCC(C1)c1ccnc(c1)c1cccc2c1nccc2
• InChI: InChI=1S/C23H22N4O/c1-16-26-20(15-28-16)14-27-11-8-19(13-27)18-7-10-24-22(12-18)21-6-2-4-17-5-3-9-25-23(17)21/h2-7,9-10,12,15,19H,8,11,13-14H2,1H3
• InChIKey: MJFNTSZUSYCONV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)quinoline
• IUPAC传统名: 8-(4-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)quinoline
• 别名: 8-(4-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5234057
• LogD (pH = 7.4): 2.2929244
• Log P: 2.9387028
• 摩尔折射率: 107.8648 cm^3
• 极化性: 44.341103 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.12
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4