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

• ChemBase编号: 529165
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1)[C@H]([C@H](OC)C)N
• Canonical SMILES: CO[C@@H]([C@@H](C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C)N)C
• InChI: InChI=1S/C21H26N2O4/c1-13-6-4-5-7-17(13)15-10-16-12-23(21(25)19(22)14(2)26-3)8-9-27-20(16)18(24)11-15/h4-7,10-11,14,19,24H,8-9,12,22H2,1-3H3/t14-,19+/m1/s1
• InChIKey: ZUAKBDXMUCQKDX-KUHUBIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.650524
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.093629375
• LogD (pH = 7.4): 1.7760926
• Log P: 2.2126043
• 摩尔折射率: 104.0917 cm^3
• 极化性: 41.743587 Å^3
• 极化表面积: 85.02 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: 2
• Log P: 2.72
• LOG S: -4.22
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 4