(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine

• ChemBase编号: 4660
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: C1Oc2c(C(=N[C@@H]1COc1ccc3CCNCc3c1)N)scc2
• Canonical SMILES: NC1=N[C@H](COc2ccc3c(c2)CNCC3)COc2c1scc2
• InChI: InChI=1S/C17H19N3O2S/c18-17-16-15(4-6-23-16)22-10-13(20-17)9-21-14-2-1-11-3-5-19-8-12(11)7-14/h1-2,4,6-7,13,19H,3,5,8-10H2,(H2,18,20)/t13-/m1/s1
• InChIKey: UDFXWCLBONUMNA-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine
• IUPAC传统名: (3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine
• 别名: (3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

登记号

• PubChem SID: 160968092; 99443478
• PubChem CID: 24894155

理论计算性质

JChem

• Acid pKa: 17.213785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6394024
• LogD (pH = 7.4): 0.22237809
• Log P: 2.0031295
• 摩尔折射率: 90.3764 cm^3
• 极化性: 34.666824 Å^3
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.77
• LOG S: -4.25
• 溶解度: 1.86e-02 g/l

详细说明

DrugBank - DB07007

Drug information: experimental