N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(1H-pyrazol-1-yl)benzoyl]-1,4-diazepan-6-yl}oxy)acetamide

• ChemBase编号: 536032
• 分子式: C29H35N5O5
• 平均质量: 533.6187
• 单一同位素质量: 533.26381925
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)Cc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)Cc1ccc(cc1)OC)C(=O)c1ccc(cc1)n1cccn1)CC
• InChI: InChI=1S/C29H35N5O5/c1-4-31(5-2)28(36)21-39-26-18-32(17-22-7-13-25(38-3)14-8-22)27(35)20-33(19-26)29(37)23-9-11-24(12-10-23)34-16-6-15-30-34/h6-16,26H,4-5,17-21H2,1-3H3
• InChIKey: VPPLEUOIFKCOPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(1H-pyrazol-1-yl)benzoyl]-1,4-diazepan-6-yl}oxy)acetamide
• IUPAC传统名: N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(pyrazol-1-yl)benzoyl]-1,4-diazepan-6-yl}oxy)acetamide
• 别名: N,N-diethyl-2-({1-(4-methoxybenzyl)-2-oxo-4-[4-(1H-pyrazol-1-yl)benzoyl]-1,4-diazepan-6-yl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 18.37251
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7154695
• LogD (pH = 7.4): 1.7155261
• Log P: 1.7155268
• 摩尔折射率: 148.0096 cm^3
• 极化性: 56.840057 Å^3
• 极化表面积: 97.21 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: 7
• 质子供体: 0
• Log P: 4.21
• LOG S: -2.85
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 7