4-fluoro-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 758907
• 分子式: C27H30FN3O4
• 平均质量: 479.5432032
• 单一同位素质量: 479.22203468
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)F)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)F)CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C27H30FN3O4/c1-33-23-9-6-20-15-21(26(29-25(20)16-23)30-10-13-34-14-11-30)17-31(18-24-3-2-12-35-24)27(32)19-4-7-22(28)8-5-19/h4-9,15-16,24H,2-3,10-14,17-18H2,1H3
• InChIKey: GTDWBNDMXNIILG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-fluoro-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-fluoro-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5619245
• LogD (pH = 7.4): 4.0297985
• Log P: 4.0409865
• 摩尔折射率: 132.2146 cm^3
• 极化性: 51.013283 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.69
• LOG S: -4.67
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6