1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-[(dimethylamino)methyl]azepan-4-ol

• ChemBase编号: 648669
• 分子式: C14H25N3O4S
• 平均质量: 331.431
• 单一同位素质量: 331.1565773
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)S(=O)(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C14H25N3O4S/c1-11-13(12(2)21-15-11)22(19,20)17-8-5-6-14(18,7-9-17)10-16(3)4/h18H,5-10H2,1-4H3
• InChIKey: UUIMZWXNWXTDAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-[(dimethylamino)methyl]azepan-4-ol
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-4-[(dimethylamino)methyl]azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.367816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7756295
• LogD (pH = 7.4): -2.2668588
• Log P: -0.5000589
• 摩尔折射率: 85.4701 cm^3
• 极化性: 33.2009 Å^3
• 极化表面积: 86.88 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: 6
• 质子供体: 1
• Log P: 0.04
• LOG S: -0.64
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3