1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethan-1-one

• ChemBase编号: 646099
• 分子式: C29H26FNO4S
• 平均质量: 503.5844432
• 单一同位素质量: 503.15665754
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C(=O)Cc2ccc(F)cc2)C3)csc2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2
• InChI: InChI=1S/C29H26FNO4S/c30-22-7-5-19(6-8-22)13-28(32)31-10-12-34-29-21(16-31)14-20(15-26(29)35-23-9-11-33-17-23)25-18-36-27-4-2-1-3-24(25)27/h1-8,14-15,18,23H,9-13,16-17H2
• InChIKey: YSOFBIWZOYCACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone
• 别名: 7-(1-benzothien-3-yl)-4-[(4-fluorophenyl)acetyl]-9-(tetrahydro-3-furanyloxy)-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): 5.0561876
• LogD (pH = 7.4): 5.0561876
• Log P: 5.0561876
• 摩尔折射率: 136.854 cm^3
• 极化性: 55.043552 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.22
• LOG S: -6.58
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5