3-{[(2-hydroxyethyl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 346399
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NCCO)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCCO
• InChI: InChI=1S/C17H25N3O5/c1-20-13(10-16(22)18-5-7-21)11-25-15-4-3-12(9-14(15)20)17(23)19-6-8-24-2/h3-4,9,13,21H,5-8,10-11H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: UXMUMKICLHEQTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-hydroxyethyl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(2-hydroxyethyl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(2-hydroxyethyl)amino]-2-oxoethyl}-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.755743
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.71917284
• LogD (pH = 7.4): -0.71917117
• Log P: -0.7191711
• 摩尔折射率: 93.4648 cm^3
• 极化性: 35.267677 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -3.22
• LOG S: -0.32
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 8