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

• ChemBase编号: 764690
• 分子式: C26H26N4O3S
• 平均质量: 474.57464
• 单一同位素质量: 474.17256171
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)CN1Cc2c(OC(c3cscc3)C1)ccc(c2)C
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C26H26N4O3S/c1-17-6-7-22-19(12-17)13-30(14-23(33-22)18-9-11-34-16-18)15-25(31)27-10-8-24-28-21-5-3-2-4-20(21)26(32)29-24/h2-7,9,11-12,16,23H,8,10,13-15H2,1H3,(H,27,31)(H,28,29,32)
• InChIKey: KEJZYCAWEBMORO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-methyl-2-(thiophen-3-yl)-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-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]acetamide
• 别名: 2-[7-methyl-2-(3-thienyl)-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: 9.896508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.108337
• LogD (pH = 7.4): 3.201048
• Log P: 3.2700489
• 摩尔折射率: 133.8584 cm^3
• 极化性: 50.157177 Å^3
• 极化表面积: 83.03 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: 5
• 质子供体: 2
• Log P: 3.32
• LOG S: -5.73
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6