N-(3-hydroxypropyl)-1-methyl-N-(thiophen-2-ylmethyl)-1H-indole-4-carboxamide

• ChemBase编号: 664697
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: C(=O)(c1c2ccn(c2ccc1)C)N(Cc1sccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1cccc2c1ccn2C)Cc1cccs1
• InChI: InChI=1S/C18H20N2O2S/c1-19-10-8-15-16(6-2-7-17(15)19)18(22)20(9-4-11-21)13-14-5-3-12-23-14/h2-3,5-8,10,12,21H,4,9,11,13H2,1H3
• InChIKey: ORYRSDBSGMLVOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-methyl-N-(thiophen-2-ylmethyl)-1H-indole-4-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-methyl-N-(thiophen-2-ylmethyl)indole-4-carboxamide
• 别名: N-(3-hydroxypropyl)-1-methyl-N-(2-thienylmethyl)-1H-indole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.9324875
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6008885
• LogD (pH = 7.4): 2.6008885
• Log P: 2.6008885
• 摩尔折射率: 93.5732 cm^3
• 极化性: 36.355064 Å^3
• 极化表面积: 45.47 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: 2
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.13
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 6