N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[6-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 587251
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: c1(c(CN(C(=O)c2occc2)CCC2=CCCCC2)cc2c(n1)ccc(c2)C)N1CCOCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)N1CCOCC1)CN(C(=O)c1ccco1)CCC1=CCCCC1
• InChI: InChI=1S/C28H33N3O3/c1-21-9-10-25-23(18-21)19-24(27(29-25)30-13-16-33-17-14-30)20-31(28(32)26-8-5-15-34-26)12-11-22-6-3-2-4-7-22/h5-6,8-10,15,18-19H,2-4,7,11-14,16-17,20H2,1H3
• InChIKey: LCQSQEOVUDPEGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[6-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[6-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}furan-2-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[6-methyl-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.942837
• LogD (pH = 7.4): 5.2796984
• Log P: 5.2863536
• 摩尔折射率: 135.9854 cm^3
• 极化性: 52.071667 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.82
• LOG S: -6.5
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7