7-fluoro-N-(2-methoxyethyl)-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 708918
• 分子式: C19H21FN2O2S
• 平均质量: 360.4456432
• 单一同位素质量: 360.13077714
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N(Cc1sc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]c2c(c1C)cccc2F)Cc1ccc(s1)C
• InChI: InChI=1S/C19H21FN2O2S/c1-12-7-8-14(25-12)11-22(9-10-24-3)19(23)17-13(2)15-5-4-6-16(20)18(15)21-17/h4-8,21H,9-11H2,1-3H3
• InChIKey: IHQUMKLCMRADSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-(2-methoxyethyl)-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 7-fluoro-N-(2-methoxyethyl)-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide
• 别名: 7-fluoro-N-(2-methoxyethyl)-3-methyl-N-[(5-methyl-2-thienyl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.821487
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1823645
• LogD (pH = 7.4): 4.18235
• Log P: 4.1823645
• 摩尔折射率: 98.7537 cm^3
• 极化性: 37.863674 Å^3
• 极化表面积: 45.33 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: 2.44
• LOG S: -3.91
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 6