N,N-diethyl-2-({4-[2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)acetamide

• ChemBase编号: 337837
• 分子式: C30H38N4O5
• 平均质量: 534.64652
• 单一同位素质量: 534.28422034
• SMILES: C1(=O)Nc2c(C1CC(=O)N1CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1)cc(cc2)C
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)CC1C(=O)Nc2c1cc(C)cc2)CC
• InChI: InChI=1S/C30H38N4O5/c1-4-32(5-2)29(37)20-39-23-17-33(14-13-22-9-7-6-8-10-22)28(36)19-34(18-23)27(35)16-25-24-15-21(3)11-12-26(24)31-30(25)38/h6-12,15,23,25H,4-5,13-14,16-20H2,1-3H3,(H,31,38)
• InChIKey: AXKYZKKECMAGMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-({4-[2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)acetamide
• IUPAC传统名: N,N-diethyl-2-({4-[2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)acetamide
• 别名: N,N-diethyl-2-{[4-[(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 12.856134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6979967
• LogD (pH = 7.4): 1.6979953
• Log P: 1.6979967
• 摩尔折射率: 150.0925 cm^3
• 极化性: 57.064438 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.5
• LOG S: -4.42
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 8