N-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-3-(pyridin-2-yl)azetidine-1-carboxamide

• ChemBase编号: 651269
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)Nc2cc3C(=O)CC(Oc3cc2)(CC)C)CC(C1)c1ncccc1
• Canonical SMILES: CCC1(C)CC(=O)c2c(O1)ccc(c2)NC(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C21H23N3O3/c1-3-21(2)11-18(25)16-10-15(7-8-19(16)27-21)23-20(26)24-12-14(13-24)17-6-4-5-9-22-17/h4-10,14H,3,11-13H2,1-2H3,(H,23,26)
• InChIKey: GWVYWSZBOVAHOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-3-(pyridin-2-yl)azetidine-1-carboxamide
• IUPAC传统名: N-(2-ethyl-2-methyl-4-oxo-3H-1-benzopyran-6-yl)-3-(pyridin-2-yl)azetidine-1-carboxamide
• 别名: N-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-chromen-6-yl)-3-pyridin-2-ylazetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.646422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4558613
• LogD (pH = 7.4): 2.4884
• Log P: 2.4888325
• 摩尔折射率: 102.6992 cm^3
• 极化性: 39.045414 Å^3
• 极化表面积: 71.53 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: 2.73
• LOG S: -2.9
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3