1-[7-(1-benzothiophen-3-yl)-9-ethoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one

• ChemBase编号: 376525
• 分子式: C23H25NO3S
• 平均质量: 395.5145
• 单一同位素质量: 395.15551467
• SMILES: c1(c2cc3c(c(c2)OCC)OCCN(C(=O)C(C)C)C3)csc2c1cccc2
• Canonical SMILES: CCOc1cc(cc2c1OCCN(C2)C(=O)C(C)C)c1csc2c1cccc2
• InChI: InChI=1S/C23H25NO3S/c1-4-26-20-12-16(19-14-28-21-8-6-5-7-18(19)21)11-17-13-24(23(25)15(2)3)9-10-27-22(17)20/h5-8,11-12,14-15H,4,9-10,13H2,1-3H3
• InChIKey: YCCPUHUVVFMWTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• 别名: 7-(1-benzothien-3-yl)-9-ethoxy-4-isobutyryl-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): 4.7782497
• LogD (pH = 7.4): 4.7782497
• Log P: 4.7782497
• 摩尔折射率: 112.2556 cm^3
• 极化性: 45.87065 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.96
• LOG S: -5.41
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1