2-({4-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide

• ChemBase编号: 358811
• 分子式: C29H37N5O4
• 平均质量: 519.63518
• 单一同位素质量: 519.28455469
• SMILES: N1(C(=O)CCc2nc3c([nH]2)cccc3)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)CCc1nc2c([nH]1)cccc2)CC
• InChI: InChI=1S/C29H37N5O4/c1-3-32(4-2)29(37)21-38-23-18-33(17-16-22-10-6-5-7-11-22)28(36)20-34(19-23)27(35)15-14-26-30-24-12-8-9-13-25(24)31-26/h5-13,23H,3-4,14-21H2,1-2H3,(H,30,31)
• InChIKey: VILVSCJJVBRZFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide
• IUPAC传统名: 2-({4-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide
• 别名: 2-{[4-[3-(1H-benzimidazol-2-yl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 11.824257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4189489
• LogD (pH = 7.4): 1.648642
• Log P: 1.6526434
• 摩尔折射率: 144.928 cm^3
• 极化性: 57.290504 Å^3
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.32
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 9