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

• ChemBase编号: 331605
• 分子式: C30H27FN2O4S
• 平均质量: 530.6097832
• 单一同位素质量: 530.16755657
• SMILES: c12c(c(cc(c2)c2cnccc2)OCCc2sccc2)OCCN(C(=O)CCC(=O)c2ccc(cc2)F)C1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCOc2c(C1)cc(cc2OCCc1cccs1)c1cccnc1
• InChI: InChI=1S/C30H27FN2O4S/c31-25-7-5-21(6-8-25)27(34)9-10-29(35)33-13-15-37-30-24(20-33)17-23(22-3-1-12-32-19-22)18-28(30)36-14-11-26-4-2-16-38-26/h1-8,12,16-19H,9-11,13-15,20H2
• InChIKey: JMAQFTPVQWLCLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.994026
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6727023
• LogD (pH = 7.4): 4.7312284
• Log P: 4.732042
• 摩尔折射率: 144.1033 cm^3
• 极化性: 56.241417 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.18
• LOG S: -6.72
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 9