1-(4-fluorophenyl)-4-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butane-1,4-dione

• ChemBase编号: 856179
• 分子式: C24H22FNO4S
• 平均质量: 439.4991832
• 单一同位素质量: 439.12535741
• SMILES: c12c(c(cc(c3sccc3)c2)OC)OCCN(C(=O)CCC(=O)c2ccc(cc2)F)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCC(=O)c1ccc(cc1)F)c1cccs1
• InChI: InChI=1S/C24H22FNO4S/c1-29-21-14-17(22-3-2-12-31-22)13-18-15-26(10-11-30-24(18)21)23(28)9-8-20(27)16-4-6-19(25)7-5-16/h2-7,12-14H,8-11,15H2,1H3
• InChIKey: ORTVXDGVAOELBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-[9-methoxy-7-(2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 14.994026
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8008466
• LogD (pH = 7.4): 3.8008466
• Log P: 3.8008466
• 摩尔折射率: 116.7822 cm^3
• 极化性: 45.798515 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 4.74
• LOG S: -5.17
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5