N,N-diethyl-2-({4-[2-(3-fluorophenyl)acetyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl}oxy)acetamide

• ChemBase编号: 331061
• 分子式: C27H34FN3O5
• 平均质量: 499.5743632
• 单一同位素质量: 499.24824942
• SMILES: N1(C(=O)Cc2cc(F)ccc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)Cc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)Cc1ccc(cc1)OC)C(=O)Cc1cccc(c1)F)CC
• InChI: InChI=1S/C27H34FN3O5/c1-4-29(5-2)27(34)19-36-24-16-30(15-20-9-11-23(35-3)12-10-20)26(33)18-31(17-24)25(32)14-21-7-6-8-22(28)13-21/h6-13,24H,4-5,14-19H2,1-3H3
• InChIKey: NFZCBHNWFQZQLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-({4-[2-(3-fluorophenyl)acetyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl}oxy)acetamide
• IUPAC传统名: N,N-diethyl-2-({4-[2-(3-fluorophenyl)acetyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl}oxy)acetamide
• 别名: N,N-diethyl-2-{[4-[(3-fluorophenyl)acetyl]-1-(4-methoxybenzyl)-2-oxo-1,4-diazepan-6-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 19.25835
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7525756
• LogD (pH = 7.4): 1.7525756
• Log P: 1.7525756
• 摩尔折射率: 133.9157 cm^3
• 极化性: 51.51141 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.98
• LOG S: -2.65
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7