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

• ChemBase编号: 407487
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: c1(C(=O)N2CCC(=O)N(Cc3c(C)cccc3)CC2)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC(=O)N(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H29N3O2/c1-4-20-9-10-24-22(16-20)23(15-19(3)27-24)26(31)28-12-11-25(30)29(14-13-28)17-21-8-6-5-7-18(21)2/h5-10,15-16H,4,11-14,17H2,1-3H3
• InChIKey: DBGSULOCQHTDJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethyl-2-methylquinoline-4-carbonyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(6-ethyl-2-methylquinoline-4-carbonyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[(6-ethyl-2-methyl-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): 3.9350674
• LogD (pH = 7.4): 3.9399655
• Log P: 3.9400282
• 摩尔折射率: 123.1692 cm^3
• 极化性: 48.054672 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: 4.6
• LOG S: -4.4
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3