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

• ChemBase编号: 502223
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)CCN1Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(CCC(=O)NCc2nc3ccccc3c(=O)[nH]2)Cc2c(O1)cccc2
• InChI: InChI=1S/C25H30N4O3/c1-2-3-9-19-17-29(16-18-8-4-7-12-22(18)32-19)14-13-24(30)26-15-23-27-21-11-6-5-10-20(21)25(31)28-23/h4-8,10-12,19H,2-3,9,13-17H2,1H3,(H,26,30)(H,27,28,31)
• InChIKey: ABIKKFOJLGOHTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-butyl-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-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
• 别名: 3-(2-butyl-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: 9.685199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11228259
• LogD (pH = 7.4): 1.8547417
• Log P: 2.817187
• 摩尔折射率: 125.5734 cm^3
• 极化性: 47.51077 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.46
• LOG S: -5.07
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6