2-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: 630691
• 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(N)(C)C)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)C(N)(C)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H21N3O3S/c1-20(2,21)19(25)23-7-8-26-17-13(11-23)9-12(10-15(17)24)18-22-14-5-3-4-6-16(14)27-18/h3-6,9-10,24H,7-8,11,21H2,1-2H3
• InChIKey: RSMZHPDHZLUKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-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: 2-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: 7-(1,3-benzothiazol-2-yl)-4-(2-methylalanyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.393841
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.024014503
• LogD (pH = 7.4): 1.505119
• Log P: 2.4362648
• 摩尔折射率: 114.0862 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.52
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 2