3-{2-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 677102
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H19N3O4/c24-12-14-5-6-18-15(9-14)10-22(7-8-27-18)19(25)11-23-13-21-17-4-2-1-3-16(17)20(23)26/h1-6,9,13,24H,7-8,10-12H2
• InChIKey: OIFUIUIEOCNJEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}quinazolin-4-one
• 别名: 3-{2-[7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 14.9631405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69359857
• LogD (pH = 7.4): 0.6947234
• Log P: 0.69473785
• 摩尔折射率: 101.419 cm^3
• 极化性: 37.420654 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.46
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3