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

• ChemBase编号: 485312
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(c2CN(C(=O)c3oc4c(c3C)ccc(c4)C)CCc2on1)C(=O)N(C)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCc2c(C1)c(no2)C(=O)N(C)C
• InChI: InChI=1S/C20H21N3O4/c1-11-5-6-13-12(2)18(26-16(13)9-11)20(25)23-8-7-15-14(10-23)17(21-27-15)19(24)22(3)4/h5-6,9H,7-8,10H2,1-4H3
• InChIKey: RIJBXVABIZRBSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,6-dimethyl-1-benzofuran-2-carbonyl)-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(3,6-dimethyl-1-benzofuran-2-carbonyl)-N,N-dimethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.881255
• LogD (pH = 7.4): 1.881255
• Log P: 1.881255
• 摩尔折射率: 101.5827 cm^3
• 极化性: 37.991512 Å^3
• 极化表面积: 79.79 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: 5
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.68
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 2