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

• ChemBase编号: 342273
• 分子式: C23H31N5O4
• 平均质量: 441.52334
• 单一同位素质量: 441.2376045
• SMILES: N1(C(=O)c2c[nH]nc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1c[nH]nc1)CC
• InChI: InChI=1S/C23H31N5O4/c1-3-26(4-2)22(30)17-32-20-14-27(11-10-18-8-6-5-7-9-18)21(29)16-28(15-20)23(31)19-12-24-25-13-19/h5-9,12-13,20H,3-4,10-11,14-17H2,1-2H3,(H,24,25)
• InChIKey: DWWFFBCXDSSQGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.951326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38019058
• LogD (pH = 7.4): 0.379015
• Log P: 0.38022473
• 摩尔折射率: 121.6271 cm^3
• 极化性: 45.93229 Å^3
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -1.35
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 7