N-methyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase编号: 703143
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(CC(=O)N(Cc2noc3c2CCCC3)C)C(=O)COc2c1cccc2
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)CN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C19H21N3O4/c1-21(10-14-13-6-2-4-8-16(13)26-20-14)18(23)11-22-15-7-3-5-9-17(15)25-12-19(22)24/h3,5,7,9H,2,4,6,8,10-12H2,1H3
• InChIKey: DNYQRZVFTXAIOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(3-oxo-2H-1,4-benzoxazin-4-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.248438
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1239101
• LogD (pH = 7.4): 1.1239111
• Log P: 1.1239111
• 摩尔折射率: 94.6873 cm^3
• 极化性: 35.843147 Å^3
• 极化表面积: 75.88 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.46
• 极化表面积: 75.88 Å^2