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

• ChemBase编号: 405194
• 分子式: C28H30FNO4
• 平均质量: 463.5405032
• 单一同位素质量: 463.21588667
• SMILES: N(C(=O)c1ccc(cc1)OC)(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C28H30FNO4/c1-32-24-13-11-23(12-14-24)28(31)30(20-26-9-5-16-33-26)19-21-6-4-8-25(18-21)34-17-15-22-7-2-3-10-27(22)29/h2-4,6-8,10-14,18,26H,5,9,15-17,19-20H2,1H3
• InChIKey: POKBWYRANJCLAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.254794
• LogD (pH = 7.4): 5.254794
• Log P: 5.254794
• 摩尔折射率: 130.3075 cm^3
• 极化性: 49.81141 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.9
• LOG S: -6.16
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 9