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

• ChemBase编号: 852731
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCCc1nc2c(s1)cccc2
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H19N3O2S/c1-24-19-13(11-12-5-4-7-14(12)22-19)18(23)20-10-9-17-21-15-6-2-3-8-16(15)25-17/h2-3,6,8,11H,4-5,7,9-10H2,1H3,(H,20,23)
• InChIKey: ROZQPQNVINFUAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.430645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3225098
• LogD (pH = 7.4): 3.3231473
• Log P: 3.3231559
• 摩尔折射率: 96.82 cm^3
• 极化性: 37.99836 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5