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

• ChemBase编号: 724720
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: c1(c(CN(C(=O)c2cocc2)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cocc1)CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C25H29N3O5/c1-30-21-5-4-18-13-20(24(26-23(18)14-21)27-7-11-31-12-8-27)15-28(16-22-3-2-9-33-22)25(29)19-6-10-32-17-19/h4-6,10,13-14,17,22H,2-3,7-9,11-12,15-16H2,1H3
• InChIKey: BAFAOHRTWIMHDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.559468
• LogD (pH = 7.4): 3.027342
• Log P: 3.0385303
• 摩尔折射率: 124.5116 cm^3
• 极化性: 48.2319 Å^3
• 极化表面积: 77.27 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: 6
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.25
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 6