5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 453310
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(c2CN(C(=O)c3c(nc4c(c3)CCC4)OC)CCc2on1)C(=O)N(C)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCc2c(C1)c(no2)C(=O)N(C)C
• InChI: InChI=1S/C19H22N4O4/c1-22(2)19(25)16-13-10-23(8-7-15(13)27-21-16)18(24)12-9-11-5-4-6-14(11)20-17(12)26-3/h9H,4-8,10H2,1-3H3
• InChIKey: OKSDSGWZMQSSJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-N,N-dimethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8754731
• LogD (pH = 7.4): 0.87599635
• Log P: 0.876003
• 摩尔折射率: 99.8589 cm^3
• 极化性: 36.427197 Å^3
• 极化表面积: 88.77 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: -0.69
• LOG S: -2.62
• 极化表面积: 88.77 Å^2