1-(6-ethyl-2-methylquinoline-4-carbonyl)-4-(2-methylpropyl)-1,4-diazepan-5-one

• ChemBase编号: 663108
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N2CCC(=O)N(CC2)CC(C)C)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC(=O)N(CC1)CC(C)C
• InChI: InChI=1S/C22H29N3O2/c1-5-17-6-7-20-18(13-17)19(12-16(4)23-20)22(27)24-9-8-21(26)25(11-10-24)14-15(2)3/h6-7,12-13,15H,5,8-11,14H2,1-4H3
• InChIKey: SRBHZGGDHPCVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethyl-2-methylquinoline-4-carbonyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(6-ethyl-2-methylquinoline-4-carbonyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
• 别名: 1-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-4-isobutyl-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): 2.9414759
• LogD (pH = 7.4): 2.9463742
• Log P: 2.946437
• 摩尔折射率: 107.2596 cm^3
• 极化性: 42.207455 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.54
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2