1-(4,5-dimethylthiophene-2-carbonyl)-4-methyl-1,4-diazepan-6-ol

• ChemBase编号: 738028
• 分子式: C13H20N2O2S
• 平均质量: 268.3751
• 单一同位素质量: 268.12454889
• SMILES: c1(sc(c(c1)C)C)C(=O)N1CC(CN(CC1)C)O
• Canonical SMILES: OC1CN(C)CCN(C1)C(=O)c1sc(c(c1)C)C
• InChI: InChI=1S/C13H20N2O2S/c1-9-6-12(18-10(9)2)13(17)15-5-4-14(3)7-11(16)8-15/h6,11,16H,4-5,7-8H2,1-3H3
• InChIKey: HDAHBKFUFAWASX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,5-dimethylthiophene-2-carbonyl)-4-methyl-1,4-diazepan-6-ol
• IUPAC传统名: 1-(4,5-dimethylthiophene-2-carbonyl)-4-methyl-1,4-diazepan-6-ol
• 别名: 1-[(4,5-dimethyl-2-thienyl)carbonyl]-4-methyl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.497224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.05160419
• LogD (pH = 7.4): 1.3815799
• Log P: 1.5601865
• 摩尔折射率: 73.9298 cm^3
• 极化性: 27.84276 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.0
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 1