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

• ChemBase编号: 321103
• 分子式: C24H24F2N4O3S
• 平均质量: 486.5341664
• 单一同位素质量: 486.15371809
• SMILES: N1(C(=O)Cc2c(F)cccc2F)CC(=O)N(Cc2nc(sc2)C)CC(C1)OCc1ccncc1
• Canonical SMILES: O=C(N1CC(OCc2ccncc2)CN(C(=O)C1)Cc1csc(n1)C)Cc1c(F)cccc1F
• InChI: InChI=1S/C24H24F2N4O3S/c1-16-28-18(15-34-16)10-29-11-19(33-14-17-5-7-27-8-6-17)12-30(13-24(29)32)23(31)9-20-21(25)3-2-4-22(20)26/h2-8,15,19H,9-14H2,1H3
• InChIKey: DBDOEMOKKQXZAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,6-difluorophenyl)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-(2,6-difluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(2,6-difluorophenyl)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): 1.4856608
• LogD (pH = 7.4): 1.5895268
• Log P: 1.5910702
• 摩尔折射率: 122.0541 cm^3
• 极化性: 46.57058 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: 3.77
• LOG S: -3.63
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7