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

• ChemBase编号: 836230
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C1)C(=O)CCCCN
• Canonical SMILES: NCCCCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H23ClN2O3/c21-17-5-3-4-14(11-17)15-10-16-13-23(19(25)6-1-2-7-22)8-9-26-20(16)18(24)12-15/h3-5,10-12,24H,1-2,6-9,13,22H2
• InChIKey: FBTDJFBLHPNOQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.452003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20482817
• LogD (pH = 7.4): 0.48202738
• Log P: 2.1301608
• 摩尔折射率: 102.7031 cm^3
• 极化性: 41.146503 Å^3
• 极化表面积: 75.79 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: 2
• Log P: 2.43
• LOG S: -4.01
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5