2,2-diphenyl-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: 362408
• 分子式: C34H30N2O3S
• 平均质量: 546.6786
• 单一同位素质量: 546.19771383
• SMILES: N1(C(=O)C(c2ccccc2)c2ccccc2)Cc2c(c(cc(c2)c2cnccc2)OCCc2sccc2)OCC1
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)N1CCOc2c(C1)cc(cc2OCCc1cccs1)c1cccnc1
• InChI: InChI=1S/C34H30N2O3S/c37-34(32(25-9-3-1-4-10-25)26-11-5-2-6-12-26)36-17-19-39-33-29(24-36)21-28(27-13-7-16-35-23-27)22-31(33)38-18-15-30-14-8-20-40-30/h1-14,16,20-23,32H,15,17-19,24H2
• InChIKey: YGPQZHASZBHNFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diphenyl-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: 2,2-diphenyl-1-[7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-(diphenylacetyl)-7-(3-pyridinyl)-9-[2-(2-thienyl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 极化性: 62.475838 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.4620285
• LogD (pH = 7.4): 6.520555
• Log P: 6.521368
• 摩尔折射率: 158.5679 cm^3

Provided by Chembridge

• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 5.94
• LOG S: -8.34