2-phenyl-1-[7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 325501
• 分子式: C28H26N2O3S
• 平均质量: 470.58264
• 单一同位素质量: 470.1664137
• SMILES: c12c(c(cc(c2)c2cnccc2)OCCc2sccc2)OCCN(C(=O)Cc2ccccc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCCc1cccs1)c1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C28H26N2O3S/c31-27(16-21-6-2-1-3-7-21)30-12-14-33-28-24(20-30)17-23(22-8-4-11-29-19-22)18-26(28)32-13-10-25-9-5-15-34-25/h1-9,11,15,17-19H,10,12-14,16,20H2
• InChIKey: IUNDRJNCPXNUTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-[7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-phenyl-1-[7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-(phenylacetyl)-7-(3-pyridinyl)-9-[2-(2-thienyl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7852383
• LogD (pH = 7.4): 4.843765
• Log P: 4.844578
• 摩尔折射率: 133.8984 cm^3
• 极化性: 52.86122 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.59
• LOG S: -6.54
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7