5-fluoro-1-methyl-N-[1-(methylcarbamoyl)cyclohexyl]-1H-indole-2-carboxamide

• ChemBase编号: 745349
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)NC1(C(=O)NC)CCCCC1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C18H22FN3O2/c1-20-17(24)18(8-4-3-5-9-18)21-16(23)15-11-12-10-13(19)6-7-14(12)22(15)2/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: IYXDFEAUYKWLLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1-methyl-N-[1-(methylcarbamoyl)cyclohexyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-1-methyl-N-[1-(methylcarbamoyl)cyclohexyl]indole-2-carboxamide
• 别名: 5-fluoro-1-methyl-N-{1-[(methylamino)carbonyl]cyclohexyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.872003
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3548377
• LogD (pH = 7.4): 2.3548377
• Log P: 2.3548377
• 摩尔折射率: 89.9677 cm^3
• 极化性: 35.003986 Å^3
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.78
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 3