3-fluoro-N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]pyridine-4-carboxamide

• ChemBase编号: 824537
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: C(=O)(c1c(F)cncc1)N(Cc1occc1)CCN1CCOCC1
• Canonical SMILES: Fc1cnccc1C(=O)N(Cc1ccco1)CCN1CCOCC1
• InChI: InChI=1S/C17H20FN3O3/c18-16-12-19-4-3-15(16)17(22)21(13-14-2-1-9-24-14)6-5-20-7-10-23-11-8-20/h1-4,9,12H,5-8,10-11,13H2
• InChIKey: GLYLCPHTIOJFAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]pyridine-4-carboxamide
• IUPAC传统名: 3-fluoro-N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]pyridine-4-carboxamide
• 别名: 3-fluoro-N-(2-furylmethyl)-N-(2-morpholin-4-ylethyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43891552
• LogD (pH = 7.4): 0.7746232
• Log P: 0.78113157
• 摩尔折射率: 87.0864 cm^3
• 极化性: 32.839527 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.94
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6