N-(2-hydroxyethyl)-1-methyl-N-(1,3-thiazol-2-ylmethyl)-1H-indole-4-carboxamide

• ChemBase编号: 523011
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: C(=O)(c1c2ccn(c2ccc1)C)N(Cc1nccs1)CCO
• Canonical SMILES: OCCN(C(=O)c1cccc2c1ccn2C)Cc1nccs1
• InChI: InChI=1S/C16H17N3O2S/c1-18-7-5-12-13(3-2-4-14(12)18)16(21)19(8-9-20)11-15-17-6-10-22-15/h2-7,10,20H,8-9,11H2,1H3
• InChIKey: NDVPBNYMGGXZBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-methyl-N-(1,3-thiazol-2-ylmethyl)-1H-indole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-methyl-N-(1,3-thiazol-2-ylmethyl)indole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-methyl-N-(1,3-thiazol-2-ylmethyl)-1H-indole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3598131
• LogD (pH = 7.4): 1.3600042
• Log P: 1.3600067
• 摩尔折射率: 86.3533 cm^3
• 极化性: 33.6404 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.46
• LOG S: -2.75
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5