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

• ChemBase编号: 702913
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: n1nn(c(n1)C)CCCN1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)CCCn1nnnc1C
• InChI: InChI=1S/C19H23N5O2S/c1-13-4-5-18(27-13)15-10-16-12-23(8-9-26-19(16)17(25)11-15)6-3-7-24-14(2)20-21-22-24/h4-5,10-11,25H,3,6-9,12H2,1-2H3
• InChIKey: GIOANQFMFZFASA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.526563
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8888647
• LogD (pH = 7.4): 2.4450936
• Log P: 2.7163265
• 摩尔折射率: 119.0299 cm^3
• 极化性: 41.155903 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.82
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5