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

• ChemBase编号: 492204
• 分子式: C20H23F3N4O3S
• 平均质量: 456.4818296
• 单一同位素质量: 456.14429628
• SMILES: N1(C(=O)CN(C(=O)CCC(F)(F)F)CC(C1)OCc1ccncc1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C20H23F3N4O3S/c1-14-25-16(13-31-14)8-26-9-17(30-12-15-3-6-24-7-4-15)10-27(11-19(26)29)18(28)2-5-20(21,22)23/h3-4,6-7,13,17H,2,5,8-12H2,1H3
• InChIKey: SCHCHYALFLWYSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.385216
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7011831
• LogD (pH = 7.4): 0.8050492
• Log P: 0.8065925
• 摩尔折射率: 106.9106 cm^3
• 极化性: 40.6494 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.01
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7