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

• ChemBase编号: 542253
• 分子式: C30H38N4O4
• 平均质量: 518.64712
• 单一同位素质量: 518.28930572
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)CCc1c[nH]c2c1cccc2)CC
• InChI: InChI=1S/C30H38N4O4/c1-3-32(4-2)30(37)22-38-25-19-33(17-16-23-10-6-5-7-11-23)29(36)21-34(20-25)28(35)15-14-24-18-31-27-13-9-8-12-26(24)27/h5-13,18,25,31H,3-4,14-17,19-22H2,1-2H3
• InChIKey: DHWLDWHYYLQQQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.16492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5995367
• LogD (pH = 7.4): 2.599537
• Log P: 2.599537
• 摩尔折射率: 147.6786 cm^3
• 极化性: 58.177322 Å^3
• 极化表面积: 85.95 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: 4
• 质子供体: 1
• Log P: 4.9
• LOG S: -4.82
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 9