3-cyano-N-[2-(dimethylamino)ethyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 741274
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: C(=O)(c1cc(C#N)cc(c1)F)N(CC1OCCC1)CCN(C)C
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N(CC1CCCO1)CCN(C)C
• InChI: InChI=1S/C17H22FN3O2/c1-20(2)5-6-21(12-16-4-3-7-23-16)17(22)14-8-13(11-19)9-15(18)10-14/h8-10,16H,3-7,12H2,1-2H3
• InChIKey: MFYZDOIBLFWPOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-N-[2-(dimethylamino)ethyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 3-cyano-N-[2-(dimethylamino)ethyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzamide
• 别名: 3-cyano-N-[2-(dimethylamino)ethyl]-5-fluoro-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1469793
• LogD (pH = 7.4): 0.60841364
• Log P: 1.7072699
• 摩尔折射率: 87.1416 cm^3
• 极化性: 32.743843 Å^3
• 极化表面积: 56.57 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: 4
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.3
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 6