1-[6-hydroxy-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethan-1-one

• ChemBase编号: 645198
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)Cc2c(C)cccc2)CC(CN(Cc2ncc[nH]2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1ccccc1C)Cc1ncc[nH]1
• InChI: InChI=1S/C18H24N4O2/c1-14-4-2-3-5-15(14)10-18(24)22-9-8-21(11-16(23)12-22)13-17-19-6-7-20-17/h2-7,16,23H,8-13H2,1H3,(H,19,20)
• InChIKey: NEHNQAHPPFAJBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone
• 别名: 1-(1H-imidazol-2-ylmethyl)-4-[(2-methylphenyl)acetyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 12.612717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13870974
• LogD (pH = 7.4): 0.6257273
• Log P: 0.6607792
• 摩尔折射率: 92.9294 cm^3
• 极化性: 35.857002 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 1.1
• LOG S: -2.53
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4