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

• ChemBase编号: 378085
• 分子式: C27H32FN3O3
• 平均质量: 465.5596832
• 单一同位素质量: 465.24277012
• SMILES: n1n(ccc1C)CCC(=O)N(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1)CCn1ccc(n1)C
• InChI: InChI=1S/C27H32FN3O3/c1-21-11-14-31(29-21)15-12-27(32)30(20-25-9-5-16-33-25)19-22-6-4-8-24(18-22)34-17-13-23-7-2-3-10-26(23)28/h2-4,6-8,10-11,14,18,25H,5,9,12-13,15-17,19-20H2,1H3
• InChIKey: HZUPNZOYDROUQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0280337
• LogD (pH = 7.4): 4.029095
• Log P: 4.0291085
• 摩尔折射率: 140.867 cm^3
• 极化性: 49.771305 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.89
• LOG S: -6.28
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 11