4-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 555969
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2C(c3c(onc3C)C)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C19H23N3O3/c1-11-17(12(2)25-21-11)16-8-5-9-22(16)19(23)14-10-13-6-4-7-15(13)20-18(14)24-3/h10,16H,4-9H2,1-3H3
• InChIKey: LDCNTJUMLNJPQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole
• 别名: 3-{[2-(3,5-dimethyl-4-isoxazolyl)-1-pyrrolidinyl]carbonyl}-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2568994
• LogD (pH = 7.4): 2.257461
• Log P: 2.2574682
• 摩尔折射率: 95.014 cm^3
• 极化性: 35.20174 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.51
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3