N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-(quinoxalin-5-ylmethyl)-1,4-diazepan-6-yl}oxy)acetamide

• ChemBase编号: 443771
• 分子式: C28H35N5O4
• 平均质量: 505.6086
• 单一同位素质量: 505.26890463
• SMILES: N1(C(=O)CN(Cc2c3nccnc3ccc2)CC(C1)OCC(=O)N(CC)CC)Cc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)Cc1ccc(cc1)OC)Cc1cccc2c1nccn2)CC
• InChI: InChI=1S/C28H35N5O4/c1-4-32(5-2)27(35)20-37-24-17-31(16-22-7-6-8-25-28(22)30-14-13-29-25)19-26(34)33(18-24)15-21-9-11-23(36-3)12-10-21/h6-14,24H,4-5,15-20H2,1-3H3
• InChIKey: RNMXJLCHLUPHSA-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-(quinoxalin-5-ylmethyl)-1,4-diazepan-6-yl}oxy)acetamide
• IUPAC传统名: N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-(quinoxalin-5-ylmethyl)-1,4-diazepan-6-yl}oxy)acetamide
• 别名: N,N-diethyl-2-{[1-(4-methoxybenzyl)-2-oxo-4-(5-quinoxalinylmethyl)-1,4-diazepan-6-yl]oxy}acetamide

理论计算性质

Provided by Chembridge

• LOG S: -1.03
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0
• Log P: 3.73

JChem

• 摩尔折射率: 140.7112 cm^3
• 极化性: 56.00768 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• Acid pKa: 19.811436
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.49109522
• LogD (pH = 7.4): 1.5384967
• Log P: 1.5989451