N-[2-(azepan-1-yl)ethyl]-8-fluoro-N-methylquinoline-2-carboxamide

• ChemBase编号: 545560
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: n1c(C(=O)N(CCN2CCCCCC2)C)ccc2c1c(F)ccc2
• Canonical SMILES: CN(C(=O)c1ccc2c(n1)c(F)ccc2)CCN1CCCCCC1
• InChI: InChI=1S/C19H24FN3O/c1-22(13-14-23-11-4-2-3-5-12-23)19(24)17-10-9-15-7-6-8-16(20)18(15)21-17/h6-10H,2-5,11-14H2,1H3
• InChIKey: GZUZZKPPHIURGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-8-fluoro-N-methylquinoline-2-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-8-fluoro-N-methylquinoline-2-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-8-fluoro-N-methylquinoline-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23857222
• LogD (pH = 7.4): 1.9408767
• Log P: 3.2710245
• 摩尔折射率: 93.4576 cm^3
• 极化性: 36.807583 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.99
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4