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

• ChemBase编号: 630079
• 分子式: C21H24ClNO4
• 平均质量: 389.87256
• 单一同位素质量: 389.13938593
• SMILES: N1(C(=O)C(OCCC)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: CCCOC(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C21H24ClNO4/c1-3-8-26-14(2)21(25)23-7-9-27-20-17(13-23)10-16(12-19(20)24)15-5-4-6-18(22)11-15/h4-6,10-12,14,24H,3,7-9,13H2,1-2H3
• InChIKey: SAAJLXUFZKNLIP-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]-2-propoxypropan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propoxypropan-1-one
• 别名: 7-(3-chlorophenyl)-4-(2-propoxypropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.64063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.033987
• LogD (pH = 7.4): 4.031547
• Log P: 4.0340185
• 摩尔折射率: 105.5079 cm^3
• 极化性: 42.154247 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: 3.79
• LOG S: -5.28
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5