4-benzyl-3-ethyl-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 703049
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: N1(C(=O)CCN(Cc2c(nns2)C)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1snnc1C
• InChI: InChI=1S/C18H24N4OS/c1-3-16-12-21(13-17-14(2)19-20-24-17)10-9-18(23)22(16)11-15-7-5-4-6-8-15/h4-8,16H,3,9-13H2,1-2H3
• InChIKey: GUUVMJZGSHGCFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-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): 1.1271919
• LogD (pH = 7.4): 2.475495
• Log P: 2.614641
• 摩尔折射率: 97.2603 cm^3
• 极化性: 37.18704 Å^3
• 极化表面积: 49.33 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: 2.91
• LOG S: -4.2
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5