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

• ChemBase编号: 524241
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)c(nc(s1)N)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1sc(nc1CC)N
• InChI: InChI=1S/C20H26N4O2S/c1-3-15-13-23(19(26)18-16(4-2)22-20(21)27-18)11-10-17(25)24(15)12-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H2,21,22)
• InChIKey: CWCDSAQHAURKPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.39

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.808881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5951443
• LogD (pH = 7.4): 2.5971262
• Log P: 2.5971518
• 摩尔折射率: 107.3004 cm^3
• 极化性: 40.51215 Å^3
• 极化表面积: 79.53 Å^2