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

• ChemBase编号: 364119
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: N1(C(=O)[C@@H](N)CC)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: CC[C@@H](C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)N
• InChI: InChI=1S/C19H21ClN2O3/c1-2-16(21)19(24)22-6-7-25-18-14(11-22)8-13(10-17(18)23)12-4-3-5-15(20)9-12/h3-5,8-10,16,23H,2,6-7,11,21H2,1H3/t16-/m0/s1
• InChIKey: XYWHKMWGTLQVDW-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.667197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24527158
• LogD (pH = 7.4): 1.8541818
• Log P: 2.7362292
• 摩尔折射率: 97.6656 cm^3
• 极化性: 39.30452 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: 2.68
• LOG S: -4.12
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 3