2-(3-methoxyphenyl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)azetidine-1-carboxamide

• ChemBase编号: 422365
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: N1(C(=O)Nc2cc3N(C(=O)COc3cc2)C)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C20H21N3O4/c1-22-17-11-14(6-7-18(17)27-12-19(22)24)21-20(25)23-9-8-16(23)13-4-3-5-15(10-13)26-2/h3-7,10-11,16H,8-9,12H2,1-2H3,(H,21,25)
• InChIKey: ADZUUBAQQWRARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)azetidine-1-carboxamide
• IUPAC传统名: 2-(3-methoxyphenyl)-N-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)azetidine-1-carboxamide
• 别名: 2-(3-methoxyphenyl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.633604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4852006
• LogD (pH = 7.4): 1.4852004
• Log P: 1.4852006
• 摩尔折射率: 100.9165 cm^3
• 极化性: 38.09661 Å^3
• 极化表面积: 71.11 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: 1.67
• LOG S: -3.31
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3