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

• ChemBase编号: 566997
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(C(=O)N(Cc2nnc(o2)CC)CC)c(nc2c(c1)CCC2)OC
• Canonical SMILES: CCN(C(=O)c1cc2CCCc2nc1OC)Cc1nnc(o1)CC
• InChI: InChI=1S/C17H22N4O3/c1-4-14-19-20-15(24-14)10-21(5-2)17(22)12-9-11-7-6-8-13(11)18-16(12)23-3/h9H,4-8,10H2,1-3H3
• InChIKey: FDJFYUDDKSDZGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3309125
• LogD (pH = 7.4): 1.3314347
• Log P: 1.3314414
• 摩尔折射率: 90.6884 cm^3
• 极化性: 33.321968 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.4
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6