1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase编号: 735928
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(CC(=O)N2CC(CN(Cc3ccccc3)CC2)O)sc(nc1C)C
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1sc(nc1C)C)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O2S/c1-14-18(25-15(2)20-14)10-19(24)22-9-8-21(12-17(23)13-22)11-16-6-4-3-5-7-16/h3-7,17,23H,8-13H2,1-2H3
• InChIKey: PEJVUIBKNKNHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(dimethyl-1,3-thiazol-5-yl)ethanone
• 别名: 1-benzyl-4-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8991447
• LogD (pH = 7.4): 0.7936582
• Log P: 1.2383285
• 摩尔折射率: 99.6311 cm^3
• 极化性: 38.574722 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: 1.63
• LOG S: -3.21
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4