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

• ChemBase编号: 367298
• 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(CN)C)C2
• Canonical SMILES: NCC(C(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C20H21N3O3S/c1-12(10-21)20(25)23-6-7-26-18-14(11-23)8-13(9-16(18)24)19-22-15-4-2-3-5-17(15)27-19/h2-5,8-9,12,24H,6-7,10-11,21H2,1H3
• InChIKey: ZBRHLWPOYQXDKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• IUPAC传统名: 3-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• 别名: 4-(3-amino-2-methylpropanoyl)-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: 9.535007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4002556
• LogD (pH = 7.4): 0.83336914
• Log P: 2.0192976
• 摩尔折射率: 114.1529 cm^3
• 极化性: 42.068733 Å^3
• 极化表面积: 88.68 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: 2.73
• LOG S: -4.33
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 3