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

• ChemBase编号: 749084
• 分子式: C29H36N4O4
• 平均质量: 504.62054
• 单一同位素质量: 504.27365565
• SMILES: N1(C(=O)CN(Cc2c3c(ncc2)cccc3)CC(C1)OCC(=O)N(CC)CC)Cc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)Cc1ccc(cc1)OC)Cc1ccnc2c1cccc2)CC
• InChI: InChI=1S/C29H36N4O4/c1-4-32(5-2)29(35)21-37-25-18-31(17-23-14-15-30-27-9-7-6-8-26(23)27)20-28(34)33(19-25)16-22-10-12-24(36-3)13-11-22/h6-15,25H,4-5,16-21H2,1-3H3
• InChIKey: CNMANBYZDZEBRA-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-(quinolin-4-ylmethyl)-1,4-diazepan-6-yl}oxy)acetamide
• IUPAC传统名: N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-(quinolin-4-ylmethyl)-1,4-diazepan-6-yl}oxy)acetamide
• 别名: N,N-diethyl-2-{[1-(4-methoxybenzyl)-2-oxo-4-(4-quinolinylmethyl)-1,4-diazepan-6-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 19.811436
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.043143
• LogD (pH = 7.4): 2.3181477
• Log P: 2.4307673
• 摩尔折射率: 143.2401 cm^3
• 极化性: 56.8988 Å^3
• 极化表面积: 75.21 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: 6
• 质子供体: 0
• Log P: 4.48
• LOG S: -1.48
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7