1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 735426
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: n1c(CC(=O)N2CCC(CN(C)C)(O)CCC2)csc1C
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)Cc1csc(n1)C)C
• InChI: InChI=1S/C15H25N3O2S/c1-12-16-13(10-21-12)9-14(19)18-7-4-5-15(20,6-8-18)11-17(2)3/h10,20H,4-9,11H2,1-3H3
• InChIKey: PNBQRWRUFQUMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 4-[(dimethylamino)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0799882
• LogD (pH = 7.4): -1.5698926
• Log P: 0.19694696
• 摩尔折射率: 84.5359 cm^3
• 极化性: 32.768654 Å^3
• 极化表面积: 56.67 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: 0.07
• LOG S: -2.84
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4