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

• ChemBase编号: 664390
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(c(=O)cnc2c1cccc2)CC(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C19H20N4O3/c1-22(11-15-13-6-2-5-9-17(13)26-21-15)19(25)12-23-16-8-4-3-7-14(16)20-10-18(23)24/h3-4,7-8,10H,2,5-6,9,11-12H2,1H3
• InChIKey: QSJBWOUTPPHGME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2382555
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6308594
• LogD (pH = 7.4): 1.63087
• Log P: 1.6308701
• 摩尔折射率: 98.3271 cm^3
• 极化性: 35.857506 Å^3
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.96
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4