2-chloro-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 584963
• 分子式: C18H18ClFN2O2
• 平均质量: 348.7991232
• 单一同位素质量: 348.10408373
• SMILES: N(C(=O)c1cc(ncc1)Cl)(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1ccnc(c1)Cl)CC1CCCO1
• InChI: InChI=1S/C18H18ClFN2O2/c19-17-10-14(7-8-21-17)18(23)22(12-16-2-1-9-24-16)11-13-3-5-15(20)6-4-13/h3-8,10,16H,1-2,9,11-12H2
• InChIKey: HFGIZWVHLFYVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• 别名: 2-chloro-N-(4-fluorobenzyl)-N-(tetrahydrofuran-2-ylmethyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1635513
• LogD (pH = 7.4): 3.1635518
• Log P: 3.1635518
• 摩尔折射率: 91.7227 cm^3
• 极化性: 34.51105 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.58
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5