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

• ChemBase编号: 346231
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)[C@@H](NC)C)C2
• Canonical SMILES: CN[C@H](C(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C20H21N3O3S/c1-12(21-2)20(25)23-7-8-26-18-14(11-23)9-13(10-16(18)24)19-22-15-5-3-4-6-17(15)27-19/h3-6,9-10,12,21,24H,7-8,11H2,1-2H3/t12-/m0/s1
• InChIKey: VWXQKDBOWMHELS-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.456846
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26168075
• LogD (pH = 7.4): 1.2416968
• Log P: 2.334319
• 摩尔折射率: 114.1475 cm^3
• 极化性: 42.068733 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.43
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3