7-(1-benzothiophen-3-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 491291
• 分子式: C21H20N4O2S
• 平均质量: 392.4741
• 单一同位素质量: 392.1306969
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CCn2ncnc2)csc2c1cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCn1cncn1)c1csc2c1cccc2
• InChI: InChI=1S/C21H20N4O2S/c26-19-10-15(18-12-28-20-4-2-1-3-17(18)20)9-16-11-24(7-8-27-21(16)19)5-6-25-14-22-13-23-25/h1-4,9-10,12-14,26H,5-8,11H2
• InChIKey: SOYFXDVOJNDKJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1-benzothien-3-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.600701
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9172101
• LogD (pH = 7.4): 3.2214947
• Log P: 3.3481925
• 摩尔折射率: 121.7186 cm^3
• 极化性: 44.17173 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.34
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4