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

• ChemBase编号: 592770
• 分子式: C22H33N3O4S
• 平均质量: 435.58012
• 单一同位素质量: 435.21917755
• SMILES: N1(CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1CC(OCC(=O)N(CC)CC)CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C22H33N3O4S/c1-4-23(5-2)21(27)16-29-19-13-24(12-11-18-9-7-6-8-10-18)20(26)15-25(14-19)22(28)17-30-3/h6-10,19H,4-5,11-17H2,1-3H3
• InChIKey: ZTSDDTNQZUPHOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.289154
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83544093
• LogD (pH = 7.4): 0.83544093
• Log P: 0.83544093
• 摩尔折射率: 119.7494 cm^3
• 极化性: 46.46349 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -1.68
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7