N-(2-methoxyethyl)-4-methyl-3-[(methylcarbamoyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 769387
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NC)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NC
• InChI: InChI=1S/C16H23N3O4/c1-17-15(20)9-12-10-23-14-5-4-11(8-13(14)19(12)2)16(21)18-6-7-22-3/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: WWRLQBIHCWUSKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-methyl-3-[(methylcarbamoyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4-methyl-3-[(methylcarbamoyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N-(2-methoxyethyl)-4-methyl-3-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.924656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.029070837
• LogD (pH = 7.4): -0.02906915
• Log P: -0.029069116
• 摩尔折射率: 87.1725 cm^3
• 极化性: 32.775738 Å^3
• 极化表面积: 79.9 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: 2
• Log P: -2.65
• LOG S: -0.59
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6