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

• ChemBase编号: 786843
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)NC(c2onc(c2)CC)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: CCc1noc(c1)C(NC(=O)c1cc2CCCc2nc1OC)C
• InChI: InChI=1S/C17H21N3O3/c1-4-12-9-15(23-20-12)10(2)18-16(21)13-8-11-6-5-7-14(11)19-17(13)22-3/h8-10H,4-7H2,1-3H3,(H,18,21)
• InChIKey: ZHJZSRYWGKKSHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2314005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4052331
• LogD (pH = 7.4): 2.4057708
• Log P: 2.4057782
• 摩尔折射率: 86.6796 cm^3
• 极化性: 32.327953 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.98
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5