2-[(dimethylamino)methyl]-N-[3-(1H-indol-1-yl)propyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 397805
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(nc(sc1)CN(C)C)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: CN(Cc1scc(n1)C(=O)NCCCn1ccc2c1cccc2)C
• InChI: InChI=1S/C18H22N4OS/c1-21(2)12-17-20-15(13-24-17)18(23)19-9-5-10-22-11-8-14-6-3-4-7-16(14)22/h3-4,6-8,11,13H,5,9-10,12H2,1-2H3,(H,19,23)
• InChIKey: MTVHACVDCNQHFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-N-[3-(1H-indol-1-yl)propyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(dimethylamino)methyl]-N-[3-(indol-1-yl)propyl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(dimethylamino)methyl]-N-[3-(1H-indol-1-yl)propyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.286485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5045077
• LogD (pH = 7.4): 2.263744
• Log P: 2.290887
• 摩尔折射率: 97.6768 cm^3
• 极化性: 38.320194 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.81
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7