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

• ChemBase编号: 492836
• 分子式: C24H25FN4O3S
• 平均质量: 468.5437032
• 单一同位素质量: 468.1631399
• SMILES: N1(C(=O)Cc2ccc(F)cc2)CC(=O)N(Cc2nc(sc2)C)CC(C1)OCc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)Cc1csc(n1)C
• InChI: InChI=1S/C24H25FN4O3S/c1-17-27-21(16-33-17)11-28-12-22(32-15-19-6-8-26-9-7-19)13-29(14-24(28)31)23(30)10-18-2-4-20(25)5-3-18/h2-9,16,22H,10-15H2,1H3
• InChIKey: MDMXZEVDTQPJDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.384785
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3429588
• LogD (pH = 7.4): 1.4468249
• Log P: 1.4483682
• 摩尔折射率: 121.8377 cm^3
• 极化性: 46.82738 Å^3
• 极化表面积: 75.63 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: 3.63
• LOG S: -3.48
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7