2-({4-cyclopentyl-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide

• ChemBase编号: 605736
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: N1(C(=O)CN(CC(C1)OCC(=O)N(CC)CC)C1CCCC1)Cc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)Cc1ccc(cc1)OC)C1CCCC1)CC
• InChI: InChI=1S/C24H37N3O4/c1-4-25(5-2)24(29)18-31-22-15-26(20-8-6-7-9-20)17-23(28)27(16-22)14-19-10-12-21(30-3)13-11-19/h10-13,20,22H,4-9,14-18H2,1-3H3
• InChIKey: YEZIKEHPHUKPLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.811436
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.023241846
• LogD (pH = 7.4): 1.5855799
• Log P: 1.9033414
• 摩尔折射率: 121.1194 cm^3
• 极化性: 47.332603 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.23
• LOG S: -0.48
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6