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

• ChemBase编号: 479509
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCc1nc(on1)Cc1sccc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C18H18N4O3S/c1-24-18-13(8-11-4-2-6-14(11)20-18)17(23)19-10-15-21-16(25-22-15)9-12-5-3-7-26-12/h3,5,7-8H,2,4,6,9-10H2,1H3,(H,19,23)
• InChIKey: LWDXROCUSYDKMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.036439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0033863
• LogD (pH = 7.4): 3.003924
• Log P: 3.0039318
• 摩尔折射率: 97.9022 cm^3
• 极化性: 36.07939 Å^3
• 极化表面积: 90.14 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: 1
• Log P: 2.77
• LOG S: -4.27
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6