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

• ChemBase编号: 408017
• 分子式: C29H34N4O5
• 平均质量: 518.60406
• 单一同位素质量: 518.25292021
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCC(=O)N(CC)CC)CN(CC1=O)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C29H34N4O5/c1-4-31(5-2)28(35)20-38-25-17-32(16-21-8-11-24(37-3)12-9-21)27(34)19-33(18-25)29(36)23-10-13-26-22(15-23)7-6-14-30-26/h6-15,25H,4-5,16-20H2,1-3H3
• InChIKey: XPUGMYLJWSZFRC-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-(quinoline-6-carbonyl)-1,4-diazepan-6-yl}oxy)acetamide
• IUPAC传统名: N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-(quinoline-6-carbonyl)-1,4-diazepan-6-yl}oxy)acetamide
• 别名: N,N-diethyl-2-{[1-(4-methoxybenzyl)-2-oxo-4-(6-quinolinylcarbonyl)-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): 1.774162
• LogD (pH = 7.4): 1.787194
• Log P: 1.7873629
• 摩尔折射率: 143.5692 cm^3
• 极化性: 56.363243 Å^3
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.87
• LOG S: -2.6
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 6