N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 463755
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: c1(C(=O)N(CC2Oc3c(C2)cccc3)C)cc(nc2c1cccc2)c1c[nH]nc1
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2)c1c[nH]nc1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C23H20N4O2/c1-27(14-17-10-15-6-2-5-9-22(15)29-17)23(28)19-11-21(16-12-24-25-13-16)26-20-8-4-3-7-18(19)20/h2-9,11-13,17H,10,14H2,1H3,(H,24,25)
• InChIKey: VGRAUKFWPMIZCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.243784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.509771
• LogD (pH = 7.4): 3.5098505
• Log P: 3.5098577
• 摩尔折射率: 110.8347 cm^3
• 极化性: 44.490517 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 3.54
• LOG S: -5.03
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4