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

• ChemBase编号: 649397
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)C1CC1)Cc1occc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CC1)Cc1ccco1)N(C)C
• InChI: InChI=1S/C21H22FN3O2/c1-24(2)20-16(10-15-7-8-17(22)11-19(15)23-20)12-25(21(26)14-5-6-14)13-18-4-3-9-27-18/h3-4,7-11,14H,5-6,12-13H2,1-2H3
• InChIKey: SYHLPJLGXYXKSP-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)cyclopropanecarboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)cyclopropanecarboxamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-(2-furylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5882719
• LogD (pH = 7.4): 3.7071557
• Log P: 3.708911
• 摩尔折射率: 102.1544 cm^3
• 极化性: 39.38928 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: 3.26
• LOG S: -3.9
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5