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

• ChemBase编号: 690954
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c2CN(C(=O)C(c3c(C)cccc3)N(C)C)CCc2on1)C(=O)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N1CCc2c(C1)c(no2)C(=O)N(C)C)C
• InChI: InChI=1S/C20H26N4O3/c1-13-8-6-7-9-14(13)18(22(2)3)20(26)24-11-10-16-15(12-24)17(21-27-16)19(25)23(4)5/h6-9,18H,10-12H2,1-5H3
• InChIKey: ICJNXYBWMVBZTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6804899
• LogD (pH = 7.4): 0.93579036
• Log P: 1.2624625
• 摩尔折射率: 104.9393 cm^3
• 极化性: 39.10182 Å^3
• 极化表面积: 69.89 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: 5
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.43
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 4