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

• ChemBase编号: 514748
• 分子式: C25H26FN3O4S
• 平均质量: 483.5550432
• 单一同位素质量: 483.16280555
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2c(F)cccc2)Cc2ccc(cc2)OC)nc(sc1)C
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)c1csc(n1)C
• InChI: InChI=1S/C25H26FN3O4S/c1-17-27-23(16-34-17)25(31)29-13-21(33-15-19-5-3-4-6-22(19)26)12-28(24(30)14-29)11-18-7-9-20(32-2)10-8-18/h3-10,16,21H,11-15H2,1-2H3
• InChIKey: PAPLGLXKWSYXNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.386522
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8325794
• LogD (pH = 7.4): 2.8325825
• Log P: 2.8325825
• 摩尔折射率: 126.5566 cm^3
• 极化性: 48.20937 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: 4.28
• LOG S: -4.48
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6