N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-1H-indole-5-carboxamide

• ChemBase编号: 522333
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCN(C)C)c1cc2c([nH]cc2)cc1
• Canonical SMILES: CN(CCN(C(=O)c1ccc2c(c1)cc[nH]2)Cc1ccc(s1)C)C
• InChI: InChI=1S/C19H23N3OS/c1-14-4-6-17(24-14)13-22(11-10-21(2)3)19(23)16-5-7-18-15(12-16)8-9-20-18/h4-9,12,20H,10-11,13H2,1-3H3
• InChIKey: HFBVBLZOCZACHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-1H-indole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-1H-indole-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.913519
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8180006
• LogD (pH = 7.4): 2.5734656
• Log P: 3.67186
• 摩尔折射率: 100.5942 cm^3
• 极化性: 39.113358 Å^3
• 极化表面积: 39.34 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: 3.75
• LOG S: -4.89
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6