N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(piperidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 838241
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)N1CCCCC1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)N1CCCCC1
• InChI: InChI=1S/C20H29N3O4/c1-22-16(13-19(24)23-9-4-3-5-10-23)14-27-18-7-6-15(12-17(18)22)20(25)21-8-11-26-2/h6-7,12,16H,3-5,8-11,13-14H2,1-2H3,(H,21,25)
• InChIKey: CWSQKYZXFANTNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(piperidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(piperidin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N-(2-methoxyethyl)-4-methyl-3-(2-oxo-2-piperidin-1-ylethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.131327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0449712
• LogD (pH = 7.4): 1.044973
• Log P: 1.0449731
• 摩尔折射率: 104.2112 cm^3
• 极化性: 39.39178 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.5
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6