N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-2-(3-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 847645
• 分子式: C26H30FN3O3
• 平均质量: 451.5331032
• 单一同位素质量: 451.22712006
• SMILES: n1(nc(cc1)C)CC(=O)N(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1)Cn1ccc(n1)C
• InChI: InChI=1S/C26H30FN3O3/c1-20-11-13-30(28-20)19-26(31)29(18-24-9-5-14-32-24)17-21-6-4-8-23(16-21)33-15-12-22-7-2-3-10-25(22)27/h2-4,6-8,10-11,13,16,24H,5,9,12,14-15,17-19H2,1H3
• InChIKey: OIAQPZWDJNDNHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-2-(3-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-2-(3-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-2-(3-methyl-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7912104
• LogD (pH = 7.4): 3.792085
• Log P: 3.792096
• 摩尔折射率: 136.1676 cm^3
• 极化性: 47.93259 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 4.78
• LOG S: -5.88
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 10