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

• ChemBase编号: 601250
• 分子式: C25H25FN2O4
• 平均质量: 436.4754032
• 单一同位素质量: 436.17983551
• SMILES: N(C(=O)c1cc(F)ccc1)(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCOC1)CN(C(=O)c1cccc(c1)F)Cc1cccnc1
• InChI: InChI=1S/C25H25FN2O4/c1-30-24-12-18(7-8-23(24)32-22-9-11-31-17-22)15-28(16-19-4-3-10-27-14-19)25(29)20-5-2-6-21(26)13-20/h2-8,10,12-14,22H,9,11,15-17H2,1H3
• InChIKey: GNGYDFMFPZNFSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 3-fluoro-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide
• 别名: 3-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: 45.32509 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: -4.2
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7