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

• ChemBase编号: 486565
• 分子式: C23H35N3O4S
• 平均质量: 449.6067
• 单一同位素质量: 449.23482762
• SMILES: N1(C(=O)CN(CC(C1)OCC(=O)N(CC)CC)C1CCSC1)Cc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)Cc1ccc(cc1)OC)C1CSCC1)CC
• InChI: InChI=1S/C23H35N3O4S/c1-4-24(5-2)23(28)16-30-21-13-25(19-10-11-31-17-19)15-22(27)26(14-21)12-18-6-8-20(29-3)9-7-18/h6-9,19,21H,4-5,10-17H2,1-3H3
• InChIKey: IGEOUOTUPLVIFG-UHFFFAOYSA-N

名称和登记号

名称

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

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): -0.21379067
• LogD (pH = 7.4): 1.0697016
• Log P: 1.1854326
• 摩尔折射率: 124.4479 cm^3
• 极化性: 48.55833 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: 3.34
• LOG S: -0.33
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6