N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-methyloxane-2-carboxamide

• ChemBase编号: 560034
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1(OCCCC1)C)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1(C)CCCCO1)F
• InChI: InChI=1S/C19H25FN2O2/c1-4-16-12(2)15-10-14(20)9-13(17(15)22-16)11-21-18(23)19(3)7-5-6-8-24-19/h9-10,22H,4-8,11H2,1-3H3,(H,21,23)
• InChIKey: HCXCOLRFYAJTOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-methyloxane-2-carboxamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-methyloxane-2-carboxamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-methyltetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.634485
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7157967
• LogD (pH = 7.4): 3.7157965
• Log P: 3.7157967
• 摩尔折射率: 93.047 cm^3
• 极化性: 36.445904 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.26
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4