5-(3,5-dimethyl-1H-indole-2-carbonyl)-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 525885
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c2CN(C(=O)c3[nH]c4c(c3C)cc(cc4)C)CCc2on1)C(=O)N(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCc2c(C1)c(no2)C(=O)N(C)C
• InChI: InChI=1S/C20H22N4O3/c1-11-5-6-15-13(9-11)12(2)17(21-15)20(26)24-8-7-16-14(10-24)18(22-27-16)19(25)23(3)4/h5-6,9,21H,7-8,10H2,1-4H3
• InChIKey: APGYIGYHOCAEPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7405405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8208935
• LogD (pH = 7.4): 1.8208934
• Log P: 1.8208935
• 摩尔折射率: 103.8281 cm^3
• 极化性: 38.798077 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.12
• LOG S: -2.22
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 2