1-(2,6-dimethylquinoline-4-carbonyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 540694
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: c1(C(=O)N2CCC(=O)N(Cc3c(C)cccc3)CC2)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC(=O)N(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H27N3O2/c1-17-8-9-23-21(14-17)22(15-19(3)26-23)25(30)27-11-10-24(29)28(13-12-27)16-20-7-5-4-6-18(20)2/h4-9,14-15H,10-13,16H2,1-3H3
• InChIKey: JIUNOVPWUHJRSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylquinoline-4-carbonyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(2,6-dimethylquinoline-4-carbonyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[(2,6-dimethyl-4-quinolinyl)carbonyl]-4-(2-methylbenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4903512
• LogD (pH = 7.4): 3.495395
• Log P: 3.4954596
• 摩尔折射率: 118.5682 cm^3
• 极化性: 46.21028 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.04
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3