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

• ChemBase编号: 765678
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)CCN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(CCN1CC(Oc2c(C1)cccc2)c1ccccc1)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C28H28N4O3/c33-27(29-16-14-26-30-23-12-6-5-11-22(23)28(34)31-26)15-17-32-18-21-10-4-7-13-24(21)35-25(19-32)20-8-2-1-3-9-20/h1-13,25H,14-19H2,(H,29,33)(H,30,31,34)
• InChIKey: AGPBDIIJVXNSFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.916779
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.269319
• LogD (pH = 7.4): 2.0068166
• Log P: 3.0286317
• 摩尔折射率: 136.4108 cm^3
• 极化性: 51.575264 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.12
• LOG S: -5.37
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7