N-(2-hydroxyethyl)-3,5,7-trimethyl-N-(1,3-thiazol-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 635967
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1nccs1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)Cc1nccs1
• InChI: InChI=1S/C18H21N3O2S/c1-11-8-12(2)16-14(9-11)13(3)17(20-16)18(23)21(5-6-22)10-15-19-4-7-24-15/h4,7-9,20,22H,5-6,10H2,1-3H3
• InChIKey: HGVAKZMKUUGRQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3,5,7-trimethyl-N-(1,3-thiazol-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-3,5,7-trimethyl-N-(1,3-thiazol-2-ylmethyl)-1H-indole-2-carboxamide
• 别名: N-(2-hydroxyethyl)-3,5,7-trimethyl-N-(1,3-thiazol-2-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.030655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5964024
• LogD (pH = 7.4): 2.5965934
• Log P: 2.5965958
• 摩尔折射率: 96.4577 cm^3
• 极化性: 37.17204 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.9
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5