N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 507059
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c2nc3c(c(C(=O)N(CC4OCCOC4)C)c2)cccc3)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(CC1COCCO1)C
• InChI: InChI=1S/C20H22N4O3/c1-23(12-15-13-26-7-8-27-15)20(25)17-9-19(14-10-21-24(2)11-14)22-18-6-4-3-5-16(17)18/h3-6,9-11,15H,7-8,12-13H2,1-2H3
• InChIKey: QKBIPIKJKPUUKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-(1,4-dioxan-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6840479
• LogD (pH = 7.4): 1.6841189
• Log P: 1.6841197
• 摩尔折射率: 112.3069 cm^3
• 极化性: 41.01174 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.93
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4