1-[6-hydroxy-4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-3-methylbut-2-en-1-one

• ChemBase编号: 824494
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: c1(sc(nn1)C)N1CC(CN(C(=O)C=C(C)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nnc(s1)C)C(=O)C=C(C)C
• InChI: InChI=1S/C13H20N4O2S/c1-9(2)6-12(19)16-4-5-17(8-11(18)7-16)13-15-14-10(3)20-13/h6,11,18H,4-5,7-8H2,1-3H3
• InChIKey: YVYATNWAIMUYNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-3-methylbut-2-en-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-3-methylbut-2-en-1-one
• 别名: 1-(3-methylbut-2-enoyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.478556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4935953
• LogD (pH = 7.4): 0.4936184
• Log P: 0.49361873
• 摩尔折射率: 80.6188 cm^3
• 极化性: 29.484028 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.19
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2