4-benzyl-3-ethyl-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 817185
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)c(nc(s1)OC)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1sc(nc1C)OC
• InChI: InChI=1S/C20H25N3O3S/c1-4-16-13-22(19(25)18-14(2)21-20(26-3)27-18)11-10-17(24)23(16)12-15-8-6-5-7-9-15/h5-9,16H,4,10-13H2,1-3H3
• InChIKey: QYYRNGQBKYAKDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5678704
• LogD (pH = 7.4): 2.5678706
• Log P: 2.5678706
• 摩尔折射率: 104.4363 cm^3
• 极化性: 40.083782 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.66
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5