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

• ChemBase编号: 446608
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: C1(=O)N(CC(=O)N2Cc3cc(C(c4ccccc4)OCC)ccc3OCC2)CCO1
• Canonical SMILES: CCOC(c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C23H26N2O5/c1-2-28-22(17-6-4-3-5-7-17)18-8-9-20-19(14-18)15-24(10-12-29-20)21(26)16-25-11-13-30-23(25)27/h3-9,14,22H,2,10-13,15-16H2,1H3
• InChIKey: GIFSKHWOTGRGRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.317316
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3953247
• LogD (pH = 7.4): 2.3953247
• Log P: 2.3953247
• 摩尔折射率: 111.3194 cm^3
• 极化性: 43.201954 Å^3
• 极化表面积: 68.31 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: 0
• Log P: 2.73
• LOG S: -3.12
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4