5-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 503394
• 分子式: C20H21FN4O3
• 平均质量: 384.4041432
• 单一同位素质量: 384.15976877
• SMILES: c1(c2CN(C(=O)Cc3c([nH]c4c3cccc4F)C)CCc2on1)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)C(=O)N(C)C)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C20H21FN4O3/c1-11-13(12-5-4-6-15(21)18(12)22-11)9-17(26)25-8-7-16-14(10-25)19(23-28-16)20(27)24(2)3/h4-6,22H,7-10H2,1-3H3
• InChIKey: MMQNWNVDBVPHRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-N,N-dimethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-N,N-dimethyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.584071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1964782
• LogD (pH = 7.4): 1.1964782
• Log P: 1.1964784
• 摩尔折射率: 103.2857 cm^3
• 极化性: 38.782337 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.19
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3