4-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 856841
• 分子式: C23H24F2N4O2S
• 平均质量: 458.5240664
• 单一同位素质量: 458.15880347
• SMILES: N1(C(=O)CN(Cc2c(cc(cc2)F)F)CC(C1)OCc1ccncc1)Cc1nc(sc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CC(OCc2ccncc2)CN(C(=O)C1)Cc1csc(n1)C
• InChI: InChI=1S/C23H24F2N4O2S/c1-16-27-20(15-32-16)10-29-12-21(31-14-17-4-6-26-7-5-17)11-28(13-23(29)30)9-18-2-3-19(24)8-22(18)25/h2-8,15,21H,9-14H2,1H3
• InChIKey: AJTHAIDSKSJDKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(2,4-difluorobenzyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9145265
• LogD (pH = 7.4): 2.2488675
• Log P: 2.2543092
• 摩尔折射率: 117.6736 cm^3
• 极化性: 44.98176 Å^3
• 极化表面积: 58.56 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: 3.52
• LOG S: -2.1
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7