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

• ChemBase编号: 439307
• 分子式: C27H35N3O5S
• 平均质量: 513.6489
• 单一同位素质量: 513.22974224
• SMILES: N1(C(=O)CN(C(=O)CSc2ccccc2)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)CSc1ccccc1
• InChI: InChI=1S/C27H35N3O5S/c1-4-28(5-2)26(32)19-35-23-16-29(15-21-11-13-22(34-3)14-12-21)25(31)18-30(17-23)27(33)20-36-24-9-7-6-8-10-24/h6-14,23H,4-5,15-20H2,1-3H3
• InChIKey: UDPRAGSSUFVIFX-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-[2-(phenylsulfanyl)acetyl]-1,4-diazepan-6-yl}oxy)acetamide
• IUPAC传统名: N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(phenylsulfanyl)acetyl]-1,4-diazepan-6-yl}oxy)acetamide
• 别名: N,N-diethyl-2-({1-(4-methoxybenzyl)-2-oxo-4-[(phenylthio)acetyl]-1,4-diazepan-6-yl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 18.561522
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.766992
• LogD (pH = 7.4): 1.766992
• Log P: 1.766992
• 摩尔折射率: 141.3828 cm^3
• 极化性: 54.867393 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.91
• LOG S: -1.62
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 8