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

• ChemBase编号: 662126
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H20N4O3/c1-22(10-16-13-6-3-5-9-17(13)26-21-16)18(24)11-23-12-20-15-8-4-2-7-14(15)19(23)25/h2,4,7-8,12H,3,5-6,9-11H2,1H3
• InChIKey: YVXWEXVCBNPSID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.209541
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4525088
• LogD (pH = 7.4): 1.4536346
• Log P: 1.4536489
• 摩尔折射率: 98.5424 cm^3
• 极化性: 35.659554 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: 1.29
• LOG S: -2.87
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4