3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]propanamide

• ChemBase编号: 668439
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)CCN1Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C23H26N4O4/c1-15-13-27(14-16-7-8-17(30-2)11-20(16)31-15)10-9-22(28)24-12-21-25-19-6-4-3-5-18(19)23(29)26-21/h3-8,11,15H,9-10,12-14H2,1-2H3,(H,24,28)(H,25,26,29)
• InChIKey: OBVBXPLECBAEIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]propanamide
• IUPAC传统名: 3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
• 别名: 3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.662558
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0016242
• LogD (pH = 7.4): 0.75917506
• Log P: 1.3344194
• 摩尔折射率: 118.3106 cm^3
• 极化性: 44.51958 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.94
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 5