N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 332266
• 分子式: C29H28FN3O3
• 平均质量: 485.5493232
• 单一同位素质量: 485.21146999
• SMILES: N(C(=O)c1ccc(n2nccc2)cc1)(Cc1ccc(OCc2cc(F)ccc2)cc1)CC1OCCC1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)c1ccc(cc1)n1cccn1)CC1CCCO1
• InChI: InChI=1S/C29H28FN3O3/c30-25-5-1-4-23(18-25)21-36-27-13-7-22(8-14-27)19-32(20-28-6-2-17-35-28)29(34)24-9-11-26(12-10-24)33-16-3-15-31-33/h1,3-5,7-16,18,28H,2,6,17,19-21H2
• InChIKey: VTKIWPLVPISNIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-4-(pyrazol-1-yl)benzamide
• 别名: N-{4-[(3-fluorobenzyl)oxy]benzyl}-4-(1H-pyrazol-1-yl)-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): 5.209565
• LogD (pH = 7.4): 5.209622
• Log P: 5.209623
• 摩尔折射率: 137.451 cm^3
• 极化性: 52.596855 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.88
• LOG S: -7.27
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9