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

• ChemBase编号: 570837
• 分子式: C15H17N3O5
• 平均质量: 319.31258
• 单一同位素质量: 319.11682066
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H17N3O5/c19-9-10-1-2-12-11(5-10)7-17(3-4-23-12)14(21)8-18-13(20)6-16-15(18)22/h1-2,5,19H,3-4,6-9H2,(H,16,22)
• InChIKey: CKTLTQFYUXYEKI-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}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.744354
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4802247
• LogD (pH = 7.4): -1.4802439
• Log P: -1.4802245
• 摩尔折射率: 79.5657 cm^3
• 极化性: 30.491758 Å^3
• 极化表面积: 99.18 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: 2
• Log P: -1.27
• LOG S: -1.75
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3