N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-methyloxane-2-carboxamide

• ChemBase编号: 752299
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C1(OCCCC1)C)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(C1(C)CCCCO1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C23H25FN2O2/c1-15-18-13-16(14-25-22(27)23(2)11-5-6-12-28-23)9-10-20(18)26-21(15)17-7-3-4-8-19(17)24/h3-4,7-10,13,26H,5-6,11-12,14H2,1-2H3,(H,25,27)
• InChIKey: QYUYIABIAJIXIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.780041
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.5609393
• LogD (pH = 7.4): 4.5609393
• Log P: 4.5609393
• 摩尔折射率: 108.387 cm^3
• 极化性: 43.805553 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: 4.38
• LOG S: -5.71
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4