3-(2-ethylphenoxy)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)azetidine-1-carboxamide

• ChemBase编号: 328100
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(C(=O)Nc2cc3c(N(C(=O)CO3)C)cc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)Nc1ccc2c(c1)OCC(=O)N2C
• InChI: InChI=1S/C21H23N3O4/c1-3-14-6-4-5-7-18(14)28-16-11-24(12-16)21(26)22-15-8-9-17-19(10-15)27-13-20(25)23(17)2/h4-10,16H,3,11-13H2,1-2H3,(H,22,26)
• InChIKey: XBOHNBRZALLIGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylphenoxy)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)azetidine-1-carboxamide
• IUPAC传统名: 3-(2-ethylphenoxy)-N-(4-methyl-3-oxo-2H-1,4-benzoxazin-7-yl)azetidine-1-carboxamide
• 别名: 3-(2-ethylphenoxy)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.12964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4604788
• LogD (pH = 7.4): 2.460478
• Log P: 2.4604788
• 摩尔折射率: 105.1697 cm^3
• 极化性: 39.86271 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.33
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4