N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-phenyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 577529
• 分子式: C31H30N4O6
• 平均质量: 554.5931
• 单一同位素质量: 554.2165347
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)c(ccc3OC)OC)N2CCOCC2)Cc2occc2)cc(no1)c1ccccc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1onc(c1)c1ccccc1)Cc1ccco1)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C31H30N4O6/c1-37-26-10-11-27(38-2)29-24(26)17-22(30(32-29)34-12-15-39-16-13-34)19-35(20-23-9-6-14-40-23)31(36)28-18-25(33-41-28)21-7-4-3-5-8-21/h3-11,14,17-18H,12-13,15-16,19-20H2,1-2H3
• InChIKey: MCWZOVIUMHDLDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-phenyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-phenyl-1,2-oxazole-5-carboxamide
• 别名: N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-3-phenyl-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.4028363
• LogD (pH = 7.4): 4.4240885
• Log P: 4.4243665
• 摩尔折射率: 153.2939 cm^3
• 极化性: 59.95216 Å^3
• 极化表面积: 103.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.93
• LOG S: -5.89
• 极化表面积: 103.3 Å^2
• 可自由旋转的化学键: 7