N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 760747
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N3OS/c1-11(2)18-21-12(3)16(23-18)17(22)19-9-8-13-10-20-15-7-5-4-6-14(13)15/h4-7,10-11,20H,8-9H2,1-3H3,(H,19,22)
• InChIKey: RHVIFMFJOOWUDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.866347
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4485898
• LogD (pH = 7.4): 3.4486468
• Log P: 3.4486477
• 摩尔折射率: 93.7133 cm^3
• 极化性: 36.630615 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.16
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5