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

• ChemBase编号: 481899
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)[C@@H](N)CO)C2
• Canonical SMILES: OC[C@@H](C(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)N
• InChI: InChI=1S/C19H19N3O4S/c20-13(10-23)19(25)22-5-6-26-17-12(9-22)7-11(8-15(17)24)18-21-14-3-1-2-4-16(14)27-18/h1-4,7-8,13,23-24H,5-6,9-10,20H2/t13-/m0/s1
• InChIKey: VBWBKCRTTORYCS-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3251915
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.99020416
• LogD (pH = 7.4): 0.6936254
• Log P: 1.0729773
• 摩尔折射率: 110.9166 cm^3
• 极化性: 40.85099 Å^3
• 极化表面积: 108.91 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: 6
• 质子供体: 3
• Log P: 2.29
• LOG S: -3.97
• 极化表面积: 108.91 Å^2
• 可自由旋转的化学键: 3