N-[2-(2-fluorophenoxy)ethyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

• ChemBase编号: 390068
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)NCCOc1c(F)cccc1
• Canonical SMILES: O=C(c1c(C)[nH]c2c1C(=O)CCC2)NCCOc1ccccc1F
• InChI: InChI=1S/C18H19FN2O3/c1-11-16(17-13(21-11)6-4-7-14(17)22)18(23)20-9-10-24-15-8-3-2-5-12(15)19/h2-3,5,8,21H,4,6-7,9-10H2,1H3,(H,20,23)
• InChIKey: MHHNUTXXKOSMMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenoxy)ethyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenoxy)ethyl]-2-methyl-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide
• 别名: N-[2-(2-fluorophenoxy)ethyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.948935
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1857302
• LogD (pH = 7.4): 2.1856241
• Log P: 2.1857316
• 摩尔折射率: 89.0104 cm^3
• 极化性: 32.996025 Å^3
• 极化表面积: 71.19 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: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.98
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 5