1-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-4-phenylbutane-1,4-dione

• ChemBase编号: 430993
• 分子式: C28H29NO4
• 平均质量: 443.53416
• 单一同位素质量: 443.20965841
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)Cc2cc(C(c3ccccc3)OCC)ccc2OCC1
• Canonical SMILES: CCOC(c1ccc2c(c1)CN(CCO2)C(=O)CCC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H29NO4/c1-2-32-28(22-11-7-4-8-12-22)23-13-15-26-24(19-23)20-29(17-18-33-26)27(31)16-14-25(30)21-9-5-3-6-10-21/h3-13,15,19,28H,2,14,16-18,20H2,1H3
• InChIKey: HNZXCBCWNPVJJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-{7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-4-phenylbutane-1,4-dione
• 别名: 4-[7-[ethoxy(phenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-4-oxo-1-phenyl-1-butanone

理论计算性质

JChem

• Acid pKa: 14.943744
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4082675
• LogD (pH = 7.4): 4.4082675
• Log P: 4.4082675
• 摩尔折射率: 128.675 cm^3
• 极化性: 49.821228 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.33
• LOG S: -5.27
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6