4-[(dimethylamino)methyl]-1-[(3-methylthiophen-2-yl)sulfonyl]azepan-4-ol

• ChemBase编号: 581551
• 分子式: C14H24N2O3S2
• 平均质量: 332.48196
• 单一同位素质量: 332.12283464
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)S(=O)(=O)c1sccc1C)C
• InChI: InChI=1S/C14H24N2O3S2/c1-12-5-10-20-13(12)21(18,19)16-8-4-6-14(17,7-9-16)11-15(2)3/h5,10,17H,4,6-9,11H2,1-3H3
• InChIKey: XCFLMPPXCPHSAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[(3-methylthiophen-2-yl)sulfonyl]azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(3-methylthiophen-2-ylsulfonyl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[(3-methyl-2-thienyl)sulfonyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.367815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.011245
• LogD (pH = 7.4): -0.50247645
• Log P: 1.2643235
• 摩尔折射率: 85.5938 cm^3
• 极化性: 34.078648 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.74
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3