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

• ChemBase编号: 714223
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)CC)Cc1occc1
• Canonical SMILES: CCC(=O)N(Cc1cc2ccc(cc2nc1N(C)C)F)Cc1ccco1
• InChI: InChI=1S/C20H22FN3O2/c1-4-19(25)24(13-17-6-5-9-26-17)12-15-10-14-7-8-16(21)11-18(14)22-20(15)23(2)3/h5-11H,4,12-13H2,1-3H3
• InChIKey: QVDYLCRYOBJHNT-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)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)propanamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5090113
• LogD (pH = 7.4): 3.6278954
• Log P: 3.6296506
• 摩尔折射率: 99.3821 cm^3
• 极化性: 38.275284 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: 3.44
• LOG S: -3.68
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4