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

• ChemBase编号: 686777
• 分子式: C25H24ClNO4
• 平均质量: 437.91536
• 单一同位素质量: 437.13938593
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CCc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C25H24ClNO4/c1-30-23-8-3-2-5-17(23)9-10-24(29)27-11-12-31-25-20(16-27)13-19(15-22(25)28)18-6-4-7-21(26)14-18/h2-8,13-15,28H,9-12,16H2,1H3
• InChIKey: CJTWOZSZXWZEKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2-methoxyphenyl)propan-1-one
• 别名: 7-(3-chlorophenyl)-4-[3-(2-methoxyphenyl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8812513
• LogD (pH = 7.4): 4.8788114
• Log P: 4.881283
• 摩尔折射率: 121.0741 cm^3
• 极化性: 48.04907 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 4.72
• LOG S: -6.0
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4