6-(benzyloxy)-4-[(2,3-difluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 622651
• 分子式: C25H25F2N3O2
• 平均质量: 437.4817064
• 单一同位素质量: 437.1914835
• SMILES: N1(C(=O)CN(Cc2c(c(F)ccc2)F)CC(C1)OCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1cccnc1)OCc1ccccc1)Cc1cccc(c1F)F
• InChI: InChI=1S/C25H25F2N3O2/c26-23-10-4-9-21(25(23)27)14-29-15-22(32-18-19-6-2-1-3-7-19)16-30(24(31)17-29)13-20-8-5-11-28-12-20/h1-12,22H,13-18H2
• InChIKey: VLFMDQMZPYGLAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-[(2,3-difluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-[(2,3-difluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-(2,3-difluorobenzyl)-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.987038
• LogD (pH = 7.4): 3.383746
• Log P: 3.3909798
• 摩尔折射率: 118.5467 cm^3
• 极化性: 45.359253 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 4.61
• LOG S: -2.87
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7