N-[(4-fluorophenyl)methyl]-5-hydroxy-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide

• ChemBase编号: 645415
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: C(=O)(N(Cc1ccc(F)cc1)CC1OCCC1)c1ncc(nc1)O
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1cnc(cn1)O)CC1CCCO1
• InChI: InChI=1S/C17H18FN3O3/c18-13-5-3-12(4-6-13)10-21(11-14-2-1-7-24-14)17(23)15-8-20-16(22)9-19-15/h3-6,8-9,14H,1-2,7,10-11H2,(H,20,22)
• InChIKey: OUXMTVSRQXCVIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-5-hydroxy-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-5-hydroxy-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide
• 别名: N-(4-fluorobenzyl)-5-hydroxy-N-(tetrahydrofuran-2-ylmethyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.690187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7983724
• LogD (pH = 7.4): 1.796212
• Log P: 1.7984
• 摩尔折射率: 85.6221 cm^3
• 极化性: 32.33422 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.54
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5