1-[(dimethyl-1,3-thiazol-2-yl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol

• ChemBase编号: 518554
• 分子式: C15H27N3OS
• 平均质量: 297.45938
• 单一同位素质量: 297.1874835
• SMILES: n1c(sc(c1C)C)CN1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1sc(c(n1)C)C)C
• InChI: InChI=1S/C15H27N3OS/c1-12-13(2)20-14(16-12)10-18-8-5-6-15(19,7-9-18)11-17(3)4/h19H,5-11H2,1-4H3
• InChIKey: VLRCIJAKBMEGMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.370421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6948395
• LogD (pH = 7.4): -1.6073104
• Log P: 1.2016683
• 摩尔折射率: 85.0615 cm^3
• 极化性: 32.979702 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -1.94
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4