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

• ChemBase编号: 373805
• 分子式: C24H32N4O5S2
• 平均质量: 520.66468
• 单一同位素质量: 520.18141214
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(=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)c1csc(n1)SC)CC
• InChI: InChI=1S/C24H32N4O5S2/c1-5-26(6-2)22(30)15-33-19-12-27(11-17-7-9-18(32-3)10-8-17)21(29)14-28(13-19)23(31)20-16-35-24(25-20)34-4/h7-10,16,19H,5-6,11-15H2,1-4H3
• InChIKey: HGSQLDHWGJVHRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.370495
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9868184
• LogD (pH = 7.4): 1.9868186
• Log P: 1.9868186
• 摩尔折射率: 136.7165 cm^3
• 极化性: 52.54598 Å^3
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.56
• LOG S: -2.66
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 6