[(9-ethyl-9H-carbazol-3-yl)methyl](methyl)amine

• ChemBase编号: 5981
• 分子式: C16H18N2
• 平均质量: 238.32752
• 单一同位素质量: 238.14699859
• SMILES: c1cc(cc2c3ccccc3n(c12)CC)CNC
• Canonical SMILES: CNCc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C16H18N2/c1-3-18-15-7-5-4-6-13(15)14-10-12(11-17-2)8-9-16(14)18/h4-10,17H,3,11H2,1-2H3
• InChIKey: LBPNOEAFWYTTEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(9-ethyl-9H-carbazol-3-yl)methyl](methyl)amine
• IUPAC传统名: [(9-ethylcarbazol-3-yl)methyl](methyl)amine
• 别名: [(9-ethyl-9H-carbazol-3-yl)methyl](methyl)amine; 1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine

登记号

• MDL号: MFCD07366384
• PubChem SID: 160969406; 99444834
• PubChem CID: 4722579

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.032606363
• LogD (pH = 7.4): 0.9704883
• Log P: 3.2297184
• 摩尔折射率: 76.3655 cm^3
• 极化性: 32.102623 Å^3
• 极化表面积: 16.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.72
• LOG S: -3.99
• 溶解度: 2.46e-02 g/l

分子性质

理化性质

• 疏水性(logP): 3.879

产品相关信息

• 纯度: 95%

详细说明

DrugBank - DB08363

Drug information: experimental