2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]acetamide

• ChemBase编号: 823171
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)CN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CC(=O)NCCc2nc3ccccc3c(=O)[nH]2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C24H28N4O4/c1-3-17-14-28(13-16-12-18(31-2)8-9-21(16)32-17)15-23(29)25-11-10-22-26-20-7-5-4-6-19(20)24(30)27-22/h4-9,12,17H,3,10-11,13-15H2,1-2H3,(H,25,29)(H,26,27,30)
• InChIKey: QVGKNQOZEPSSBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]acetamide
• 别名: 2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.896449
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9271074
• LogD (pH = 7.4): 1.9204963
• Log P: 1.9733715
• 摩尔折射率: 122.8346 cm^3
• 极化性: 46.35658 Å^3
• 极化表面积: 92.26 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: 6
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.66
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 5