1-[3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-7-methoxyquinolin-2-yl]-4-[2-(dimethylamino)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 358769
• 分子式: C28H41N5O2
• 平均质量: 479.65744
• 单一同位素质量: 479.32602558
• SMILES: c1(nc2c(cc1CNCCC1=CCCCC1)ccc(c2)OC)N1CCC(=O)N(CC1)CCN(C)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNCCC1=CCCCC1)N1CCC(=O)N(CC1)CCN(C)C
• InChI: InChI=1S/C28H41N5O2/c1-31(2)15-16-32-17-18-33(14-12-27(32)34)28-24(21-29-13-11-22-7-5-4-6-8-22)19-23-9-10-25(35-3)20-26(23)30-28/h7,9-10,19-20,29H,4-6,8,11-18,21H2,1-3H3
• InChIKey: WBPRDQDYIFMYNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-7-methoxyquinolin-2-yl]-4-[2-(dimethylamino)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-7-methoxyquinolin-2-yl]-4-[2-(dimethylamino)ethyl]-1,4-diazepan-5-one
• 别名: 1-[3-({[2-(1-cyclohexen-1-yl)ethyl]amino}methyl)-7-methoxy-2-quinolinyl]-4-[2-(dimethylamino)ethyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.502351
• LogD (pH = 7.4): 0.5290257
• Log P: 3.5119233
• 摩尔折射率: 144.1553 cm^3
• 极化性: 56.327858 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.97
• LOG S: -3.15
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 8