5-fluoro-N-(2-methoxyethyl)-1-methyl-N-(thiophen-3-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 830557
• 分子式: C18H19FN2O2S
• 平均质量: 346.4190632
• 单一同位素质量: 346.11512708
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)N(Cc1cscc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc2c(n1C)ccc(c2)F)Cc1cscc1
• InChI: InChI=1S/C18H19FN2O2S/c1-20-16-4-3-15(19)9-14(16)10-17(20)18(22)21(6-7-23-2)11-13-5-8-24-12-13/h3-5,8-10,12H,6-7,11H2,1-2H3
• InChIKey: ADOXJFNLAGPVKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-(2-methoxyethyl)-1-methyl-N-(thiophen-3-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-(2-methoxyethyl)-1-methyl-N-(thiophen-3-ylmethyl)indole-2-carboxamide
• 别名: 5-fluoro-N-(2-methoxyethyl)-1-methyl-N-(3-thienylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1143188
• LogD (pH = 7.4): 3.1143188
• Log P: 3.1143188
• 摩尔折射率: 93.7688 cm^3
• 极化性: 36.0928 Å^3
• 极化表面积: 34.47 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: 0
• Log P: 2.0
• LOG S: -3.43
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 6