3-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl)-5-(propan-2-yl)-1,2-oxazole

• ChemBase编号: 790258
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2C(c3noc(c3)C(C)C)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C20H25N3O3/c1-12(2)18-11-16(22-26-18)17-8-5-9-23(17)20(24)14-10-13-6-4-7-15(13)21-19(14)25-3/h10-12,17H,4-9H2,1-3H3
• InChIKey: DNGIACGAAKEFNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl)-5-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 5-isopropyl-3-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl)-1,2-oxazole
• 别名: 3-{[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]carbonyl}-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2467256
• LogD (pH = 7.4): 3.2472477
• Log P: 3.2472544
• 摩尔折射率: 98.971 cm^3
• 极化性: 37.113556 Å^3

Provided by Chembridge

• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.59