2-methoxy-N-{[3-(methylsulfanyl)phenyl]methyl}-N-(propan-2-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 373887
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c1(C(=O)N(Cc2cc(SC)ccc2)C(C)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cc2CCCc2nc1OC)C(C)C
• InChI: InChI=1S/C21H26N2O2S/c1-14(2)23(13-15-7-5-9-17(11-15)26-4)21(24)18-12-16-8-6-10-19(16)22-20(18)25-3/h5,7,9,11-12,14H,6,8,10,13H2,1-4H3
• InChIKey: PSUHSXOUALZBHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[3-(methylsulfanyl)phenyl]methyl}-N-(propan-2-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-isopropyl-2-methoxy-N-{[3-(methylsulfanyl)phenyl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-isopropyl-2-methoxy-N-[3-(methylthio)benzyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.497498
• LogD (pH = 7.4): 4.49802
• Log P: 4.498027
• 摩尔折射率: 108.5459 cm^3
• 极化性: 41.268196 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.74
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6