3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)azetidine-1-carboxamide

• ChemBase编号: 696898
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1(C2CN(C(=O)Nc3cc4C(=O)CC(Oc4cc3)(CC)C)C2)nc(cc1C)C
• Canonical SMILES: CCC1(C)CC(=O)c2c(O1)ccc(c2)NC(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C21H26N4O3/c1-5-21(4)10-18(26)17-9-15(6-7-19(17)28-21)22-20(27)24-11-16(12-24)25-14(3)8-13(2)23-25/h6-9,16H,5,10-12H2,1-4H3,(H,22,27)
• InChIKey: WXFHOKHBQUFDDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)azetidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-(2-ethyl-2-methyl-4-oxo-3H-1-benzopyran-6-yl)azetidine-1-carboxamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-chromen-6-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.631074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3288143
• LogD (pH = 7.4): 2.3314753
• Log P: 2.3315094
• 摩尔折射率: 118.4132 cm^3
• 极化性: 40.29161 Å^3
• 极化表面积: 76.46 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: 3.28
• LOG S: -4.79
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3