N-benzyl-5-fluoro-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 579594
• 分子式: C22H20FN3OS
• 平均质量: 393.4771032
• 单一同位素质量: 393.1311115
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C22H20FN3OS/c1-14-18-10-17(23)8-9-19(18)25-21(14)22(27)26(11-16-6-4-3-5-7-16)12-20-15(2)24-13-28-20/h3-10,13,25H,11-12H2,1-2H3
• InChIKey: XEPFRQFKPBVWEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-fluoro-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N-benzyl-5-fluoro-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-indole-2-carboxamide
• 别名: N-benzyl-5-fluoro-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.545852
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3174357
• LogD (pH = 7.4): 4.31767
• Log P: 4.317673
• 摩尔折射率: 109.9606 cm^3
• 极化性: 42.182465 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.43
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5