1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one

• ChemBase编号: 411636
• 分子式: C27H27NO3S
• 平均质量: 445.57318
• 单一同位素质量: 445.17116473
• SMILES: c12c(c(OC3c4c(CC3)cccc4)cc(c3sccc3)c2)OCCN(C1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OC1CCc2c1cccc2)c1cccs1
• InChI: InChI=1S/C27H27NO3S/c1-2-3-10-26(29)28-13-14-30-27-21(18-28)16-20(25-9-6-15-32-25)17-24(27)31-23-12-11-19-7-4-5-8-22(19)23/h2,4-9,15-17,23H,1,3,10-14,18H2
• InChIKey: YJIAWGUJYZYZPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• IUPAC传统名: 1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• 别名: 9-(2,3-dihydro-1H-inden-1-yloxy)-4-(4-pentenoyl)-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.633425
• LogD (pH = 7.4): 5.633425
• Log P: 5.633425
• 摩尔折射率: 127.9218 cm^3
• 极化性: 50.568924 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.7
• LOG S: -6.66
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6