3-{6-hydroxy-4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylpropanamide

• ChemBase编号: 827264
• 分子式: C15H27N5O2
• 平均质量: 309.40718
• 单一同位素质量: 309.21647513
• SMILES: c1(c(nc[nH]1)C)CN1CC(CN(CCC(=O)N(C)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)Cc1[nH]cnc1C)CCC(=O)N(C)C
• InChI: InChI=1S/C15H27N5O2/c1-12-14(17-11-16-12)10-20-7-6-19(8-13(21)9-20)5-4-15(22)18(2)3/h11,13,21H,4-10H2,1-3H3,(H,16,17)
• InChIKey: NIRWZBQWPBPSTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-hydroxy-4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylpropanamide
• IUPAC传统名: 3-{6-hydroxy-4-[(5-methyl-3H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylpropanamide
• 别名: 3-{6-hydroxy-4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.926329
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.3353467
• LogD (pH = 7.4): -3.1310658
• Log P: -1.580266
• 摩尔折射率: 86.4367 cm^3
• 极化性: 33.32832 Å^3
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.7
• LOG S: -1.31
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 5