1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-(1-ethyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 846777
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(onc2C)nc(cc1C(=O)N1CCC(c2n(ccn2)CC)CC1)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C19H23N5O2/c1-4-23-10-7-20-17(23)14-5-8-24(9-6-14)19(25)15-11-12(2)21-18-16(15)13(3)22-26-18/h7,10-11,14H,4-6,8-9H2,1-3H3
• InChIKey: NXSHKDCWEYVAIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-(1-ethylimidazol-2-yl)piperidine
• 别名: 4-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-3,6-dimethylisoxazolo[5,4-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23946434
• LogD (pH = 7.4): 0.89117146
• Log P: 0.9219724
• 摩尔折射率: 98.5152 cm^3
• 极化性: 37.145855 Å^3
• 极化表面积: 77.05 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: 0.31
• LOG S: -3.35
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3