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

• ChemBase编号: 571569
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)c(nns1)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1snnc1C
• InChI: InChI=1S/C18H22N4O2S/c1-3-15-12-21(18(24)17-13(2)19-20-25-17)10-9-16(23)22(15)11-14-7-5-4-6-8-14/h4-8,15H,3,9-12H2,1-2H3
• InChIKey: FRLNVKOSLBZASQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(4-methyl-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): 1.9712363
• LogD (pH = 7.4): 1.9712366
• Log P: 1.9712366
• 摩尔折射率: 97.5894 cm^3
• 极化性: 36.710793 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.09
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4