5,6,7-trimethoxy-3-[(2-methyl-3-oxopiperazin-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 763692
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1C(C(=O)NCC1)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1CCNC(=O)C1C)c(=O)[nH]2
• InChI: InChI=1S/C18H23N3O5/c1-10-17(22)19-5-6-21(10)9-11-7-12-13(20-18(11)23)8-14(24-2)16(26-4)15(12)25-3/h7-8,10H,5-6,9H2,1-4H3,(H,19,22)(H,20,23)
• InChIKey: HLCKTEHJLSFDGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6,7-trimethoxy-3-[(2-methyl-3-oxopiperazin-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 5,6,7-trimethoxy-3-[(2-methyl-3-oxopiperazin-1-yl)methyl]-1H-quinolin-2-one
• 别名: 5,6,7-trimethoxy-3-[(2-methyl-3-oxopiperazin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.038175
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.13924363
• LogD (pH = 7.4): 0.23205066
• Log P: 0.23961048
• 摩尔折射率: 97.8558 cm^3
• 极化性: 36.815956 Å^3
• 极化表面积: 89.13 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: 6
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.45
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 5