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

• ChemBase编号: 733737
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCCn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H20N4O3/c1-27-19-16(11-13-6-4-8-17(13)23-19)18(25)21-9-10-24-20(26)15-7-3-2-5-14(15)12-22-24/h2-3,5,7,11-12H,4,6,8-10H2,1H3,(H,21,25)
• InChIKey: DDLJAXFOQVIFNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.417508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1897717
• LogD (pH = 7.4): 2.1903102
• Log P: 2.1903176
• 摩尔折射率: 102.2155 cm^3
• 极化性: 37.397083 Å^3
• 极化表面积: 83.89 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.84
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 5