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

• ChemBase编号: 334879
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)[C@H](N)C(C)C)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: CC([C@H](C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C)N)C
• InChI: InChI=1S/C21H26N2O3/c1-13(2)19(22)21(25)23-8-9-26-20-16(12-23)10-15(11-18(20)24)17-7-5-4-6-14(17)3/h4-7,10-11,13,19,24H,8-9,12,22H2,1-3H3/t19-/m1/s1
• InChIKey: BJJDEJCVRZAZSK-LJQANCHMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.674803
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48447353
• LogD (pH = 7.4): 2.0687497
• Log P: 2.9966078
• 摩尔折射率: 102.3736 cm^3
• 极化性: 41.06723 Å^3
• 极化表面积: 75.79 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: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.28
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 3