4-[2-(3,5-difluorophenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 326930
• 分子式: C25H29F2N3O4
• 平均质量: 473.5122664
• 单一同位素质量: 473.21261286
• SMILES: N1(C(=O)Cc2cc(cc(c2)F)F)CC(=O)N(CC(C1)OCc1ccncc1)CC1CCOCC1
• Canonical SMILES: Fc1cc(cc(c1)F)CC(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C25H29F2N3O4/c26-21-9-20(10-22(27)12-21)11-24(31)30-15-23(34-17-19-1-5-28-6-2-19)14-29(25(32)16-30)13-18-3-7-33-8-4-18/h1-2,5-6,9-10,12,18,23H,3-4,7-8,11,13-17H2
• InChIKey: WNAILVCMEIACEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,5-difluorophenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[2-(3,5-difluorophenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(3,5-difluorophenyl)acetyl]-6-(4-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.44551
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.320627
• LogD (pH = 7.4): 1.4235235
• Log P: 1.4250544
• 摩尔折射率: 121.6081 cm^3
• 极化性: 46.57227 Å^3
• 极化表面积: 71.97 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: -3.18
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7