7-methoxy-3-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 625474
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCN(CCn2ncnc2)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H24N6O2/c1-27-17-3-2-15-10-16(19(26)22-18(15)11-17)12-24-6-4-23(5-7-24)8-9-25-14-20-13-21-25/h2-3,10-11,13-14H,4-9,12H2,1H3,(H,22,26)
• InChIKey: RKFOCWVDBSWJFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methoxy-3-({4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)-1H-quinolin-2-one
• 别名: 7-methoxy-3-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197287
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.710585
• LogD (pH = 7.4): 0.038653836
• Log P: 0.6531778
• 摩尔折射率: 117.8176 cm^3
• 极化性: 39.33109 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.23
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 6