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

• ChemBase编号: 840025
• 分子式: C27H35N3O5S
• 平均质量: 513.6489
• 单一同位素质量: 513.22974224
• SMILES: N1(C(=O)c2ccc(SC)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)c1ccc(cc1)SC
• InChI: InChI=1S/C27H35N3O5S/c1-5-28(6-2)26(32)19-35-23-16-29(15-20-7-11-22(34-3)12-8-20)25(31)18-30(17-23)27(33)21-9-13-24(36-4)14-10-21/h7-14,23H,5-6,15-19H2,1-4H3
• InChIKey: TXPGXWMCYGBZFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.37251
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2579253
• LogD (pH = 7.4): 2.2579255
• Log P: 2.2579255
• 摩尔折射率: 142.4068 cm^3
• 极化性: 54.649998 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: 4.34
• LOG S: -2.62
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6