4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 771637
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: N1(C(=O)CN(Cc2cc3c(c(c2)OC)OCO3)CC(C1)OCc1ccncc1)CCc1ccccc1
• Canonical SMILES: COc1cc(CN2CC(OCc3ccncc3)CN(C(=O)C2)CCc2ccccc2)cc2c1OCO2
• InChI: InChI=1S/C28H31N3O5/c1-33-25-13-23(14-26-28(25)36-20-35-26)15-30-16-24(34-19-22-7-10-29-11-8-22)17-31(27(32)18-30)12-9-21-5-3-2-4-6-21/h2-8,10-11,13-14,24H,9,12,15-20H2,1H3
• InChIKey: UONMFNPMXMZPGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-phenylethyl)-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0578763
• LogD (pH = 7.4): 2.8369937
• Log P: 2.8597991
• 摩尔折射率: 135.099 cm^3
• 极化性: 52.867645 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.39
• LOG S: -2.04
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 8