N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 400072
• 分子式: C26H27FN2O3
• 平均质量: 434.5025832
• 单一同位素质量: 434.20057095
• SMILES: N(C(=O)c1ccncc1)(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1ccncc1)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C26H27FN2O3/c27-25-9-2-1-6-21(25)12-16-32-23-7-3-5-20(17-23)18-29(19-24-8-4-15-31-24)26(30)22-10-13-28-14-11-22/h1-3,5-7,9-11,13-14,17,24H,4,8,12,15-16,18-19H2
• InChIKey: GDVLJXFKWXSCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.192012
• LogD (pH = 7.4): 4.194758
• Log P: 4.1947927
• 摩尔折射率: 121.6874 cm^3
• 极化性: 46.39884 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.58
• LOG S: -5.55
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9