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

• ChemBase编号: 320918
• 分子式: C28H28N4O4
• 平均质量: 484.54632
• 单一同位素质量: 484.2110554
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)CN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)NCCc2nc3ccccc3c(=O)[nH]2)Cc2c(O1)cccc2
• InChI: InChI=1S/C28H28N4O4/c1-35-24-13-7-4-10-21(24)25-17-32(16-19-8-2-6-12-23(19)36-25)18-27(33)29-15-14-26-30-22-11-5-3-9-20(22)28(34)31-26/h2-13,25H,14-18H2,1H3,(H,29,33)(H,30,31,34)
• InChIKey: XQOOULZHNRANKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methoxyphenyl)-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-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]acetamide
• 别名: 2-[2-(2-methoxyphenyl)-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: 9.896505
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6619289
• LogD (pH = 7.4): 2.7503107
• Log P: 2.8185143
• 摩尔折射率: 138.1746 cm^3
• 极化性: 52.25253 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: 3.1
• LOG S: -5.27
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 6