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

• ChemBase编号: 348667
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C(=O)CN(CC(C1)OCC(=O)N(CC)CC)CCC)CCc1ccccc1
• Canonical SMILES: CCCN1CC(OCC(=O)N(CC)CC)CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C22H35N3O3/c1-4-13-23-15-20(28-18-22(27)24(5-2)6-3)16-25(21(26)17-23)14-12-19-10-8-7-9-11-19/h7-11,20H,4-6,12-18H2,1-3H3
• InChIKey: JSACFMRARYNPGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.811436
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29842594
• LogD (pH = 7.4): 1.7079177
• Log P: 1.8743023
• 摩尔折射率: 112.2706 cm^3
• 极化性: 43.699112 Å^3
• 极化表面积: 53.09 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: 4.5
• LOG S: -0.29
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6