N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 330367
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCC1ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1=NOC(C1)CNC(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C23H24FN3O2/c1-13-8-14(2)21-20(9-13)15(3)22(26-21)23(28)25-12-19-11-18(27-29-19)10-16-4-6-17(24)7-5-16/h4-9,19,26H,10-12H2,1-3H3,(H,25,28)
• InChIKey: IPVCLCOTKNXUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-3,5,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-3,5,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.092172
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.9002867
• LogD (pH = 7.4): 4.903889
• Log P: 4.9039354
• 摩尔折射率: 111.3993 cm^3
• 极化性: 42.80043 Å^3
• 极化表面积: 66.48 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: 4.74
• LOG S: -7.26
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5