(2S)-2-amino-1-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(1H-imidazol-4-yl)propan-1-one

• ChemBase编号: 774544
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: N1(C(=O)[C@H](Cc2nc[nH]c2)N)Cc2c(c(cc(c2)c2ccc(cc2)C)O)OCC1
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C22H24N4O3/c1-14-2-4-15(5-3-14)16-8-17-12-26(6-7-29-21(17)20(27)9-16)22(28)19(23)10-18-11-24-13-25-18/h2-5,8-9,11,13,19,27H,6-7,10,12,23H2,1H3,(H,24,25)/t19-/m0/s1
• InChIKey: AXDWWNQGSDKRPA-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(1H-imidazol-4-yl)propan-1-one
• 别名: 4-L-histidyl-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.657103
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.80282915
• LogD (pH = 7.4): 1.3026406
• Log P: 1.7671943
• 摩尔折射率: 110.374 cm^3
• 极化性: 43.77502 Å^3
• 极化表面积: 104.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.55
• LOG S: -3.38
• 极化表面积: 104.47 Å^2
• 可自由旋转的化学键: 4