3-[(4-{furo[3,2-c]pyridin-4-yl}piperazin-1-yl)methyl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 683885
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCN(c2c3c(occ3)ccn2)CC1
• Canonical SMILES: O=c1c(CN2CCN(CC2)c2nccc3c2cco3)cc2c(n1C)cccc2
• InChI: InChI=1S/C22H22N4O2/c1-24-19-5-3-2-4-16(19)14-17(22(24)27)15-25-9-11-26(12-10-25)21-18-7-13-28-20(18)6-8-23-21/h2-8,13-14H,9-12,15H2,1H3
• InChIKey: FITMQMGDIYTFMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{furo[3,2-c]pyridin-4-yl}piperazin-1-yl)methyl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(4-{furo[3,2-c]pyridin-4-yl}piperazin-1-yl)methyl]-1-methylquinolin-2-one
• 别名: 3-[(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)methyl]-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46396303
• LogD (pH = 7.4): 2.1564603
• Log P: 2.5588825
• 摩尔折射率: 109.8 cm^3
• 极化性: 42.22323 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.71
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 3