2-fluoro-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 499583
• 分子式: C25H25FN2O4
• 平均质量: 436.4754032
• 单一同位素质量: 436.17983551
• SMILES: C(=O)(c1c(F)cccc1)N(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCOC1)CN(C(=O)c1ccccc1F)Cc1cccnc1
• InChI: InChI=1S/C25H25FN2O4/c1-30-24-13-18(8-9-23(24)32-20-10-12-31-17-20)15-28(16-19-5-4-11-27-14-19)25(29)21-6-2-3-7-22(21)26/h2-9,11,13-14,20H,10,12,15-17H2,1H3
• InChIKey: DIOZUSBMGYKLQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 2-fluoro-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide
• 别名: 2-fluoro-N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1588464
• LogD (pH = 7.4): 3.2300885
• Log P: 3.2310977
• 摩尔折射率: 118.751 cm^3
• 极化性: 45.326534 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -4.46
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7