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

• ChemBase编号: 749875
• 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)NC1CC1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NC1CC1
• InChI: InChI=1S/C18H25N3O4/c1-21-14(10-17(22)20-13-4-5-13)11-25-16-6-3-12(9-15(16)21)18(23)19-7-8-24-2/h3,6,9,13-14H,4-5,7-8,10-11H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: KPMNBYVZNIBIAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclopropylcarbamoyl)methyl]-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-[(cyclopropylcarbamoyl)methyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-[2-(cyclopropylamino)-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: 14.836361
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43649366
• LogD (pH = 7.4): 0.4364954
• Log P: 0.43649542
• 摩尔折射率: 94.3837 cm^3
• 极化性: 35.72399 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: -2.28
• LOG S: -1.1
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7