(3S)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-N,N-dimethylazepan-3-amine

• ChemBase编号: 578355
• 分子式: C18H30N2O2S
• 平均质量: 338.508
• 单一同位素质量: 338.20279921
• SMILES: c1(c(cc(c(c1)OC)SC)OC)CN1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCCC[C@@H](C1)N(C)C)OC
• InChI: InChI=1S/C18H30N2O2S/c1-19(2)15-8-6-7-9-20(13-15)12-14-10-17(22-4)18(23-5)11-16(14)21-3/h10-11,15H,6-9,12-13H2,1-5H3/t15-/m0/s1
• InChIKey: KGYQJADFLVMXQE-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-N,N-dimethylazepan-3-amine
• IUPAC传统名: (3S)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-N,N-dimethylazepan-3-amine
• 别名: (3S)-1-[2,5-dimethoxy-4-(methylthio)benzyl]-N,N-dimethylazepan-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35040426
• LogD (pH = 7.4): 0.90617126
• Log P: 3.1562948
• 摩尔折射率: 100.1173 cm^3
• 极化性: 39.15474 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.21
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6