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

• ChemBase编号: 639683
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C19H20N4O3/c1-26-12-5-6-15-16(10-12)22-17(21-15)7-8-20-18(24)13-9-11-3-2-4-14(11)23-19(13)25/h5-6,9-10H,2-4,7-8H2,1H3,(H,20,24)(H,21,22)(H,23,25)
• InChIKey: POVYDZHNVPIHPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.897675
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.327191
• LogD (pH = 7.4): 0.6807914
• Log P: 0.6883081
• 摩尔折射率: 97.6741 cm^3
• 极化性: 37.892845 Å^3
• 极化表面积: 96.11 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: 3
• Log P: 1.3
• LOG S: -2.88
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 5