(3S)-N,N-dimethyl-1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]azepan-3-amine

• ChemBase编号: 359485
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c2c(C(=O)N3C[C@@H](N(C)C)CCCC3)cccc2)n(ccn1)C
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1ccccc1c1nccn1C)C
• InChI: InChI=1S/C19H26N4O/c1-21(2)15-8-6-7-12-23(14-15)19(24)17-10-5-4-9-16(17)18-20-11-13-22(18)3/h4-5,9-11,13,15H,6-8,12,14H2,1-3H3/t15-/m0/s1
• InChIKey: KWHNTKGKOHNRBS-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-[2-(1-methylimidazol-2-yl)benzoyl]azepan-3-amine
• 别名: (3S)-N,N-dimethyl-1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]azepan-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3625935
• LogD (pH = 7.4): 0.7094442
• Log P: 2.3299923
• 摩尔折射率: 107.7142 cm^3
• 极化性: 37.542404 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.05
• LOG S: -2.85
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3