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

• ChemBase编号: 533321
• 分子式: C24H28ClNO5
• 平均质量: 445.93582
• 单一同位素质量: 445.16560068
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCCN(C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1cccc(c1)Cl
• InChI: InChI=1S/C24H28ClNO5/c1-28-16-23(27)26-8-10-30-24-19(14-26)11-18(17-5-4-6-20(25)12-17)13-22(24)31-15-21-7-2-3-9-29-21/h4-6,11-13,21H,2-3,7-10,14-16H2,1H3
• InChIKey: XFOLAXAMUBLDMV-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-methoxyethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone
• 别名: 7-(3-chlorophenyl)-4-(methoxyacetyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 19.770523
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5949757
• LogD (pH = 7.4): 3.5949757
• Log P: 3.5949757
• 摩尔折射率: 119.0794 cm^3
• 极化性: 47.719482 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.39
• LOG S: -4.4
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5