7-methoxy-3-[(3-phenylpiperazin-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 778700
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CC(NCC1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-26-18-8-7-16-11-17(21(25)23-19(16)12-18)13-24-10-9-22-20(14-24)15-5-3-2-4-6-15/h2-8,11-12,20,22H,9-10,13-14H2,1H3,(H,23,25)
• InChIKey: AAGOSVFKFYRTPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.197317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6075065
• LogD (pH = 7.4): 1.0147748
• Log P: 2.5113087
• 摩尔折射率: 104.6392 cm^3
• 极化性: 39.801945 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.44
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 4