1-[7-(3-chlorophenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one

• ChemBase编号: 558995
• 分子式: C21H22ClNO3
• 平均质量: 371.85728
• 单一同位素质量: 371.12882125
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OC)OCCN(C1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OC)c1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClNO3/c1-3-4-8-20(24)23-9-10-26-21-17(14-23)11-16(13-19(21)25-2)15-6-5-7-18(22)12-15/h3,5-7,11-13H,1,4,8-10,14H2,2H3
• InChIKey: PUVGOXXWZGTIMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• 别名: 7-(3-chlorophenyl)-9-methoxy-4-(4-pentenoyl)-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): 4.1916246
• LogD (pH = 7.4): 4.1916246
• Log P: 4.1916246
• 摩尔折射率: 103.6433 cm^3
• 极化性: 41.29523 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 4.37
• LOG S: -4.78
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4