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

• ChemBase编号: 339185
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCOc2c(C1)cc(cc2O)c1cccs1
• InChI: InChI=1S/C20H23N3O2S/c1-2-6-23-7-5-21-19(23)14-22-8-9-25-20-16(13-22)11-15(12-17(20)24)18-4-3-10-26-18/h3-5,7,10-12,24H,2,6,8-9,13-14H2,1H3
• InChIKey: STYTUGCRBPKQQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.517272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.875617
• LogD (pH = 7.4): 3.4639435
• Log P: 3.4884305
• 摩尔折射率: 104.1656 cm^3
• 极化性: 41.220245 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.7
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5