N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 413635
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C16H21N3O3/c1-3-11-8-12(22-19-11)9-17-15(20)13-7-10-5-4-6-14(10)18-16(13)21-2/h7,12H,3-6,8-9H2,1-2H3,(H,17,20)
• InChIKey: DYLRFXQNZLUTPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.399063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1653802
• LogD (pH = 7.4): 2.16907
• Log P: 2.1691175
• 摩尔折射率: 82.0775 cm^3
• 极化性: 31.206306 Å^3
• 极化表面积: 72.81 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: 2.94
• LOG S: -3.92
• 极化表面积: 72.81 Å^2
• 可自由旋转的化学键: 5