N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)cyclobutanecarboxamide

• ChemBase编号: 481604
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)C1CCC1)Cc1occc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCC1)Cc1ccco1)N(C)C
• InChI: InChI=1S/C22H24FN3O2/c1-25(2)21-17(11-16-8-9-18(23)12-20(16)24-21)13-26(14-19-7-4-10-28-19)22(27)15-5-3-6-15/h4,7-12,15H,3,5-6,13-14H2,1-2H3
• InChIKey: QRSTYHXKSCRTEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)cyclobutanecarboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)cyclobutanecarboxamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-(2-furylmethyl)cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0328403
• LogD (pH = 7.4): 4.1517243
• Log P: 4.1534796
• 摩尔折射率: 106.7554 cm^3
• 极化性: 41.22945 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.0
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5