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

• ChemBase编号: 603423
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1n(ccn1)C
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1nccn1C
• InChI: InChI=1S/C19H21N3O2S/c1-13-3-4-17(25-13)14-9-15-11-22(12-18-20-5-6-21(18)2)7-8-24-19(15)16(23)10-14/h3-6,9-10,23H,7-8,11-12H2,1-2H3
• InChIKey: OIIBHIBJTMJMLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.522687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.629005
• LogD (pH = 7.4): 3.2293487
• Log P: 3.2549608
• 摩尔折射率: 99.9493 cm^3
• 极化性: 39.29516 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.07
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3