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

• ChemBase编号: 412848
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: c1(c2nc3c(c(C(=O)N(CC4Oc5c(C4)cccc5)C)c2)cccc3)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C24H22N4O2/c1-27(15-18-11-16-7-3-6-10-23(16)30-18)24(29)20-12-22(17-13-25-28(2)14-17)26-21-9-5-4-8-19(20)21/h3-10,12-14,18H,11,15H2,1-2H3
• InChIKey: XKJCECQOKNMWSZ-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-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.633462
• LogD (pH = 7.4): 3.633533
• Log P: 3.6335337
• 摩尔折射率: 126.0507 cm^3
• 极化性: 46.253277 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 3.57
• LOG S: -5.15
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4