1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]but-3-en-1-one

• ChemBase编号: 819916
• 分子式: C20H21NO3
• 平均质量: 323.38564
• 单一同位素质量: 323.15214354
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C1)C(=O)CC=C
• Canonical SMILES: C=CCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H21NO3/c1-3-6-19(23)21-9-10-24-20-16(13-21)11-15(12-18(20)22)17-8-5-4-7-14(17)2/h3-5,7-8,11-12,22H,1,6,9-10,13H2,2H3
• InChIKey: KXTDTVKEKWRMEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]but-3-en-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]but-3-en-1-one
• 别名: 4-but-3-enoyl-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.644263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5105076
• LogD (pH = 7.4): 3.508088
• Log P: 3.5105386
• 摩尔折射率: 94.7964 cm^3
• 极化性: 37.462112 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.31
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3