[(5-methoxy-3-methyl-1H-indol-2-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

• ChemBase编号: 661491
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN(CCc1c(ncs1)C)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN(CCc1scnc1C)C
• InChI: InChI=1S/C18H23N3OS/c1-12-15-9-14(22-4)5-6-16(15)20-17(12)10-21(3)8-7-18-13(2)19-11-23-18/h5-6,9,11,20H,7-8,10H2,1-4H3
• InChIKey: NESUAKMBMXGRBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methoxy-3-methyl-1H-indol-2-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC传统名: [(5-methoxy-3-methyl-1H-indol-2-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• 别名: N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 17.04299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.050727725
• LogD (pH = 7.4): 1.6674281
• Log P: 3.2248926
• 摩尔折射率: 96.1311 cm^3
• 极化性: 37.754307 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.2
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6