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

• ChemBase编号: 610839
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCn1c(ncc1)C
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)CCn1ccnc1C
• InChI: InChI=1S/C20H23N3O2S/c1-14-3-4-19(26-14)16-11-17-13-22(7-8-23-6-5-21-15(23)2)9-10-25-20(17)18(24)12-16/h3-6,11-12,24H,7-10,13H2,1-2H3
• InChIKey: JNOJSRYFRXOPGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.528195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1303394
• LogD (pH = 7.4): 2.986612
• Log P: 3.382107
• 摩尔折射率: 104.5394 cm^3
• 极化性: 41.062153 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.19
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4