6-(benzyloxy)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 690329
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(c(nn(c1)C)C)CN1CC(=O)N(CC(C1)OCc1ccccc1)CC1CCOCC1
• Canonical SMILES: Cn1cc(c(n1)C)CN1CC(OCc2ccccc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C24H34N4O3/c1-19-22(13-26(2)25-19)14-27-15-23(31-18-21-6-4-3-5-7-21)16-28(24(29)17-27)12-20-8-10-30-11-9-20/h3-7,13,20,23H,8-12,14-18H2,1-2H3
• InChIKey: VJFKJJHEMVHOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5360099
• LogD (pH = 7.4): 1.5278624
• Log P: 1.5797923
• 摩尔折射率: 132.4466 cm^3
• 极化性: 46.849735 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 2.82
• LOG S: -1.35
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7