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

• ChemBase编号: 337220
• 分子式: C22H22FN3O3
• 平均质量: 395.4267832
• 单一同位素质量: 395.1645198
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)NCC1ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)CNC(=O)c1c2cc(O)ccc2n(c1C)C
• InChI: InChI=1S/C22H22FN3O3/c1-13-21(19-11-17(27)6-7-20(19)26(13)2)22(28)24-12-18-10-16(25-29-18)9-14-4-3-5-15(23)8-14/h3-8,11,18,27H,9-10,12H2,1-2H3,(H,24,28)
• InChIKey: KAOHPCUVSMTRBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.499705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5603435
• LogD (pH = 7.4): 3.5598881
• Log P: 3.563342
• 摩尔折射率: 108.4255 cm^3
• 极化性: 41.64572 Å^3
• 极化表面积: 75.85 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: 5
• 质子供体: 2
• Log P: 3.37
• LOG S: -6.42
• 极化表面积: 75.85 Å^2
• 可自由旋转的化学键: 5