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

• ChemBase编号: 636726
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: N1(C(=O)CCN(CC1CC)Cc1nnc(s1)C)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1nnc(s1)C
• InChI: InChI=1S/C18H24N4OS/c1-3-16-12-21(13-17-20-19-14(2)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: WVBFQOGEGNEWGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(5-methyl-1,3,4-thiadiazol-2-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): 0.950103
• LogD (pH = 7.4): 1.7064528
• Log P: 1.733371
• 摩尔折射率: 97.6856 cm^3
• 极化性: 37.175896 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: 2.63
• LOG S: -3.96
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5