N-[(4-fluorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 330311
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: C(=O)(N(Cc1ccc(F)cc1)CC1OCCC1)c1ncccc1C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1ncccc1C)CC1CCCO1
• InChI: InChI=1S/C19H21FN2O2/c1-14-4-2-10-21-18(14)19(23)22(13-17-5-3-11-24-17)12-15-6-8-16(20)9-7-15/h2,4,6-10,17H,3,5,11-13H2,1H3
• InChIKey: KHETZKAWPNCEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
• 别名: N-(4-fluorobenzyl)-3-methyl-N-(tetrahydrofuran-2-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2385514
• LogD (pH = 7.4): 3.238601
• Log P: 3.2386017
• 摩尔折射率: 90.5258 cm^3
• 极化性: 34.30513 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: 3.07
• LOG S: -4.21
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5