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

• ChemBase编号: 774697
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)c(nns1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1snnc1CC
• InChI: InChI=1S/C19H24N4O2S/c1-3-15-13-22(19(25)18-16(4-2)20-21-26-18)11-10-17(24)23(15)12-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3
• InChIKey: KWKSJDCBAJZBNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(4-ethyl-1,2,3-thiadiazol-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): 2.6717722
• LogD (pH = 7.4): 2.6717725
• Log P: 2.6717725
• 摩尔折射率: 102.2163 cm^3
• 极化性: 38.54498 Å^3
• 极化表面积: 66.4 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: 2.02
• LOG S: -3.64
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5