N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}oxolane-3-carboxamide

• ChemBase编号: 729936
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C1COCC1)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(C1COCC1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN2O2/c1-13-18-10-14(11-23-21(25)16-8-9-26-12-16)2-7-19(18)24-20(13)15-3-5-17(22)6-4-15/h2-7,10,16,24H,8-9,11-12H2,1H3,(H,23,25)
• InChIKey: KFOXOQZMDGOBFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}oxolane-3-carboxamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}oxolane-3-carboxamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 15.433524
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3723173
• LogD (pH = 7.4): 3.3723173
• Log P: 3.3723173
• 摩尔折射率: 99.3287 cm^3
• 极化性: 40.10659 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: 3.55
• LOG S: -5.08
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4