1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 719137
• 分子式: C27H28ClNO4S
• 平均质量: 498.03352
• 单一同位素质量: 497.14275706
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCCN(C(=O)Cc2cscc2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCC1CCCCO1)C(=O)Cc1cscc1
• InChI: InChI=1S/C27H28ClNO4S/c28-23-5-3-4-20(14-23)21-13-22-16-29(26(30)12-19-7-11-34-18-19)8-10-32-27(22)25(15-21)33-17-24-6-1-2-9-31-24/h3-5,7,11,13-15,18,24H,1-2,6,8-10,12,16-17H2
• InChIKey: UJDFUBVINKLRQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethanone
• 别名: 7-(3-chlorophenyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-4-(3-thienylacetyl)-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): 5.3838787
• LogD (pH = 7.4): 5.383879
• Log P: 5.383879
• 摩尔折射率: 134.4537 cm^3
• 极化性: 53.42376 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 5.45
• LOG S: -7.06
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6