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

• ChemBase编号: 820307
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NCC)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCC
• InChI: InChI=1S/C17H25N3O4/c1-4-18-16(21)10-13-11-24-15-6-5-12(9-14(15)20(13)2)17(22)19-7-8-23-3/h5-6,9,13H,4,7-8,10-11H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: LORXRIDILRZJAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(ethylcarbamoyl)methyl]-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-[(ethylcarbamoyl)methyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-[2-(ethylamino)-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: 14.910805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32773712
• LogD (pH = 7.4): 0.3277388
• Log P: 0.32773885
• 摩尔折射率: 91.9211 cm^3
• 极化性: 34.607998 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -2.12
• LOG S: -1.15
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7