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

• ChemBase编号: 834127
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(C(=O)N(C(c2scnc2)C)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N(C(c1cncs1)C)C
• InChI: InChI=1S/C16H19N3O2S/c1-10(14-8-17-9-22-14)19(2)16(20)12-7-11-5-4-6-13(11)18-15(12)21-3/h7-10H,4-6H2,1-3H3
• InChIKey: JQEMEFZPOJGFCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3036375
• LogD (pH = 7.4): 2.3042264
• Log P: 2.304234
• 摩尔折射率: 86.0309 cm^3
• 极化性: 32.358955 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.96
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4