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

• ChemBase编号: 337692
• 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)c2occc2)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccco1)CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C25H29N3O5/c1-30-20-7-6-18-14-19(24(26-22(18)15-20)27-8-12-31-13-9-27)16-28(17-21-4-2-10-32-21)25(29)23-5-3-11-33-23/h3,5-7,11,14-15,21H,2,4,8-10,12-13,16-17H2,1H3
• InChIKey: FMPOXKBZDJSBPY-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-2-carboxamide
• IUPAC传统名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4794743
• LogD (pH = 7.4): 2.9473433
• Log P: 2.9585314
• 摩尔折射率: 124.3891 cm^3
• 极化性: 48.235313 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: -3.41
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 6