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

• ChemBase编号: 613226
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: N1(C(=O)CN(Cc2cc3c(c(c2)OC)OCO3)CC(C1)OCc1cnccc1)CC(C)C
• Canonical SMILES: COc1cc(CN2CC(OCc3cccnc3)CN(C(=O)C2)CC(C)C)cc2c1OCO2
• InChI: InChI=1S/C24H31N3O5/c1-17(2)10-27-13-20(30-15-18-5-4-6-25-9-18)12-26(14-23(27)28)11-19-7-21(29-3)24-22(8-19)31-16-32-24/h4-9,17,20H,10-16H2,1-3H3
• InChIKey: HSDKCNHRMOOHEI-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-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-isobutyl-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-6-(3-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): 1.3807479
• LogD (pH = 7.4): 2.0715663
• Log P: 2.0909681
• 摩尔折射率: 119.4756 cm^3
• 极化性: 46.970192 Å^3
• 极化表面积: 73.36 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: 7
• 质子供体: 0
• Log P: 3.75
• LOG S: -1.25
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 6