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

• ChemBase编号: 643524
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NCC=C)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCC=C
• InChI: InChI=1S/C18H25N3O4/c1-4-7-19-17(22)11-14-12-25-16-6-5-13(10-15(16)21(14)2)18(23)20-8-9-24-3/h4-6,10,14H,1,7-9,11-12H2,2-3H3,(H,19,22)(H,20,23)
• InChIKey: HKCISGPEMXBKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-methyl-3-{[(prop-2-en-1-yl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4-methyl-3-{[(prop-2-en-1-yl)carbamoyl]methyl}-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-[2-(allylamino)-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: 14.8557005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.70217896
• LogD (pH = 7.4): 0.7021807
• Log P: 0.7021807
• 摩尔折射率: 96.3352 cm^3
• 极化性: 36.195343 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: -1.82
• LOG S: -1.49
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8