6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 349607
• 分子式: C24H24FN3O4S
• 平均质量: 469.5284632
• 单一同位素质量: 469.14715548
• SMILES: N1(C(=O)c2scnc2)CC(=O)N(CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)c1cncs1
• InChI: InChI=1S/C24H24FN3O4S/c1-31-19-8-6-17(7-9-19)11-27-12-20(32-15-18-4-2-3-5-21(18)25)13-28(14-23(27)29)24(30)22-10-26-16-33-22/h2-10,16,20H,11-15H2,1H3
• InChIKey: GKFBDRHLMMEJNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
• 别名: 6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-4-(1,3-thiazol-5-ylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.387512
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4561024
• LogD (pH = 7.4): 2.4561067
• Log P: 2.456107
• 摩尔折射率: 122.272 cm^3
• 极化性: 46.461758 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.6
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6