2-methoxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 503578
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(C(=O)N(Cc2cc(no2)c2cnccc2)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C20H20N4O3/c1-24(12-15-10-18(23-27-15)14-6-4-8-21-11-14)20(25)16-9-13-5-3-7-17(13)22-19(16)26-2/h4,6,8-11H,3,5,7,12H2,1-2H3
• InChIKey: FBWJXFJMGZQNDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-methyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.77
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 2.23

JChem

• 摩尔折射率: 100.5464 cm^3
• 极化性: 38.74683 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.179831
• LogD (pH = 7.4): 2.1961637
• Log P: 2.1963766