N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 484233
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)CN1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CN(C(=O)CN1CCOc2c(C1)cccc2)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H22N4O3/c1-24(13-19-22-17-8-4-3-7-16(17)21(27)23-19)20(26)14-25-10-11-28-18-9-5-2-6-15(18)12-25/h2-9H,10-14H2,1H3,(H,22,23,27)
• InChIKey: IQGRQORZYYZLKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.649151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19897668
• LogD (pH = 7.4): 1.1320856
• Log P: 1.1786088
• 摩尔折射率: 107.6259 cm^3
• 极化性: 40.151802 Å^3
• 极化表面积: 74.24 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: 1
• Log P: 2.01
• LOG S: -3.68
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4