N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 372496
• 分子式: C25H27FN2O3S
• 平均质量: 454.5568832
• 单一同位素质量: 454.17264195
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C25H27FN2O3S/c1-18-27-24(17-32-18)25(29)28(16-22-9-5-12-30-22)15-19-6-4-8-21(14-19)31-13-11-20-7-2-3-10-23(20)26/h2-4,6-8,10,14,17,22H,5,9,11-13,15-16H2,1H3
• InChIKey: JQTULLVRFOOGPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-2-methyl-N-(tetrahydro-2-furanylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.58017
• LogD (pH = 7.4): 4.580173
• Log P: 4.580173
• 摩尔折射率: 123.1214 cm^3
• 极化性: 46.87602 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.9
• LOG S: -5.78
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9