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

• ChemBase编号: 610153
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1n[nH]c(n1)CCN1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)CCc1nnn[nH]1
• InChI: InChI=1S/C17H19N5O2S/c1-11-2-3-15(25-11)12-8-13-10-22(5-4-16-18-20-21-19-16)6-7-24-17(13)14(23)9-12/h2-3,8-9,23H,4-7,10H2,1H3,(H,18,19,20,21)
• InChIKey: SUIXHOQXVRDLTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.6638274
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7010835
• LogD (pH = 7.4): 0.8971429
• Log P: 0.7477024
• 摩尔折射率: 99.0578 cm^3
• 极化性: 37.557705 Å^3
• 极化表面积: 87.16 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: 6
• 质子供体: 2
• Log P: 1.93
• LOG S: -2.45
• 极化表面积: 87.16 Å^2
• 可自由旋转的化学键: 4