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

• ChemBase编号: 786295
• 分子式: C21H21NO3S
• 平均质量: 367.46134
• 单一同位素质量: 367.12421454
• SMILES: c1(c2cc3c(c(c2)OCC)OCCN(C3)C(=O)C)csc2c1cccc2
• Canonical SMILES: CCOc1cc(cc2c1OCCN(C2)C(=O)C)c1csc2c1cccc2
• InChI: InChI=1S/C21H21NO3S/c1-3-24-19-11-15(18-13-26-20-7-5-4-6-17(18)20)10-16-12-22(14(2)23)8-9-25-21(16)19/h4-7,10-11,13H,3,8-9,12H2,1-2H3
• InChIKey: RKEXGDQAJODSKX-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]ethan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-acetyl-7-(1-benzothien-3-yl)-9-ethoxy-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): 3.5347276
• LogD (pH = 7.4): 3.5347276
• Log P: 3.5347276
• 摩尔折射率: 103.0542 cm^3
• 极化性: 42.179554 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.12
• LOG S: -4.49
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1