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

• ChemBase编号: 328552
• 分子式: C24H28ClNO4
• 平均质量: 429.93642
• 单一同位素质量: 429.17068606
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCCN(C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1cccc(c1)Cl
• InChI: InChI=1S/C24H28ClNO4/c1-2-23(27)26-9-11-29-24-19(15-26)12-18(17-6-5-7-20(25)13-17)14-22(24)30-16-21-8-3-4-10-28-21/h5-7,12-14,21H,2-4,8-11,15-16H2,1H3
• InChIKey: IANNGFLYXMHJNK-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]propan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 7-(3-chlorophenyl)-4-propionyl-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 4.469633
• LogD (pH = 7.4): 4.469633
• Log P: 4.469633
• 摩尔折射率: 117.2529 cm^3
• 极化性: 47.021347 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.59
• LOG S: -5.52
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4