N,N-diethyl-2-({4-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)acetamide

• ChemBase编号: 338977
• 分子式: C27H40N4O6
• 平均质量: 516.6297
• 单一同位素质量: 516.29478502
• SMILES: N1(C(=O)C2CN(C(=O)C2)CCOC)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CC(OCC(=O)N(CC)CC)CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C27H40N4O6/c1-4-28(5-2)26(34)20-37-23-17-29(12-11-21-9-7-6-8-10-21)25(33)19-31(18-23)27(35)22-15-24(32)30(16-22)13-14-36-3/h6-10,22-23H,4-5,11-20H2,1-3H3
• InChIKey: GCSACAGRLLTERP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-({4-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)acetamide
• IUPAC传统名: N,N-diethyl-2-({4-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)acetamide
• 别名: N,N-diethyl-2-{[4-{[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]carbonyl}-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 19.28964
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5790448
• LogD (pH = 7.4): -0.57904476
• Log P: -0.57904476
• 摩尔折射率: 138.9095 cm^3
• 极化性: 53.821484 Å^3
• 极化表面积: 99.7 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.16
• LOG S: 0.57
• 极化表面积: 99.7 Å^2
• 可自由旋转的化学键: 9