5-fluoro-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 730186
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)NCC(Cc1occc1)CO
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C18H19FN2O3/c1-21-16-5-4-14(19)8-13(16)9-17(21)18(23)20-10-12(11-22)7-15-3-2-6-24-15/h2-6,8-9,12,22H,7,10-11H2,1H3,(H,20,23)
• InChIKey: JWDZIMIAMRAXOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-methylindole-2-carboxamide
• 别名: 5-fluoro-N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.304195
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7645962
• LogD (pH = 7.4): 1.7645963
• Log P: 1.7645965
• 摩尔折射率: 88.9252 cm^3
• 极化性: 34.242363 Å^3
• 极化表面积: 67.4 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: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.1
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6