1-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}-1H-indole-3-carboxamide

• ChemBase编号: 766339
• 分子式: C16H16F3N3O3
• 平均质量: 355.3117496
• 单一同位素质量: 355.11437605
• SMILES: c1(cn(c2c1cccc2)CC(=O)N1CC(C(F)(F)F)OCC1)C(=O)N
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)Cn1cc(c2c1cccc2)C(=O)N
• InChI: InChI=1S/C16H16F3N3O3/c17-16(18,19)13-8-21(5-6-25-13)14(23)9-22-7-11(15(20)24)10-3-1-2-4-12(10)22/h1-4,7,13H,5-6,8-9H2,(H2,20,24)
• InChIKey: XXWWAKUIUOSUOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}-1H-indole-3-carboxamide
• IUPAC传统名: 1-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}indole-3-carboxamide
• 别名: 1-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.713106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0610796
• LogD (pH = 7.4): 1.0610799
• Log P: 1.0610799
• 摩尔折射率: 83.0146 cm^3
• 极化性: 31.768019 Å^3
• 极化表面积: 77.56 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: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.11
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 4