1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one

• ChemBase编号: 518203
• 分子式: C21H28F3N3O4
• 平均质量: 443.4599296
• 单一同位素质量: 443.20319105
• SMILES: N1(C(=O)CN(C(=O)CCC(F)(F)F)CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1)CCC(F)(F)F
• InChI: InChI=1S/C21H28F3N3O4/c22-21(23,24)6-3-19(28)27-13-18(31-15-17-2-1-7-25-10-17)12-26(20(29)14-27)11-16-4-8-30-9-5-16/h1-2,7,10,16,18H,3-6,8-9,11-15H2
• InChIKey: IBWDRGWMNWIIFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
• 别名: 6-(3-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.44594
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.58042926
• LogD (pH = 7.4): 0.6397515
• Log P: 0.64057684
• 摩尔折射率: 106.4646 cm^3
• 极化性: 40.626347 Å^3
• 极化表面积: 71.97 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: 1.16
• LOG S: -1.73
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7