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

• ChemBase编号: 563975
• 分子式: C29H31FN2O4
• 平均质量: 490.5658432
• 单一同位素质量: 490.2267857
• SMILES: N(C(=O)c1ccc(NC(=O)C)cc1)(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C29H31FN2O4/c1-21(33)31-25-13-11-24(12-14-25)29(34)32(20-27-9-5-16-35-27)19-22-6-4-8-26(18-22)36-17-15-23-7-2-3-10-28(23)30/h2-4,6-8,10-14,18,27H,5,9,15-17,19-20H2,1H3,(H,31,33)
• InChIKey: SHSJLDPDUYSBAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.754948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6501756
• LogD (pH = 7.4): 4.6501756
• Log P: 4.6501756
• 摩尔折射率: 138.7073 cm^3
• 极化性: 52.179535 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.17
• LOG S: -7.11
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 10