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

• ChemBase编号: 707261
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: N1(C(=O)CN(Cc2n[nH]cc2)CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(Cc2cc[nH]n2)CC(=O)N(C1)CCc1ccccc1)CC
• InChI: InChI=1S/C23H33N5O3/c1-3-27(4-2)23(30)18-31-21-15-26(14-20-10-12-24-25-20)17-22(29)28(16-21)13-11-19-8-6-5-7-9-19/h5-10,12,21H,3-4,11,13-18H2,1-2H3,(H,24,25)
• InChIKey: WPMZLFHODXFCBS-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-pyrazol-3-ylmethyl)-1,4-diazepan-6-yl]oxy}acetamide
• IUPAC传统名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-3-ylmethyl)-1,4-diazepan-6-yl]oxy}acetamide
• 别名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-3-ylmethyl)-1,4-diazepan-6-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.190785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.96358484
• LogD (pH = 7.4): 1.1029996
• Log P: 1.105101
• 摩尔折射率: 120.7758 cm^3
• 极化性: 46.42324 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -1.1
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 8