N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 762241
• 分子式: C24H25FN2O3S
• 平均质量: 440.5303032
• 单一同位素质量: 440.15699189
• SMILES: c1(C(=O)N(Cc2cc(OCCc3c(F)cccc3)ccc2)CC2OCCC2)scnc1
• Canonical SMILES: Fc1ccccc1CCOc1cccc(c1)CN(C(=O)c1cncs1)CC1CCCO1
• InChI: InChI=1S/C24H25FN2O3S/c25-22-9-2-1-6-19(22)10-12-30-20-7-3-5-18(13-20)15-27(16-21-8-4-11-29-21)24(28)23-14-26-17-31-23/h1-3,5-7,9,13-14,17,21H,4,8,10-12,15-16H2
• InChIKey: LNIZTYQXLGFBBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -5.17
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 0
• Log P: 4.4

JChem

• 摩尔折射率: 118.8368 cm^3
• 极化性: 45.12534 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.203693
• LogD (pH = 7.4): 4.2036977
• Log P: 4.2036977