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

• ChemBase编号: 642695
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: n1(c(CN2Cc3c(c(cc(c4sc(cc4)C)c3)O)OCC2)cnc1)C1CC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1cncn1C1CC1
• InChI: InChI=1S/C21H23N3O2S/c1-14-2-5-20(27-14)15-8-16-11-23(6-7-26-21(16)19(25)9-15)12-18-10-22-13-24(18)17-3-4-17/h2,5,8-10,13,17,25H,3-4,6-7,11-12H2,1H3
• InChIKey: GEYFFTUBQVAFKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(3-cyclopropylimidazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1-cyclopropyl-1H-imidazol-5-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: 9.523184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.702407
• LogD (pH = 7.4): 3.5036287
• Log P: 3.5673602
• 摩尔折射率: 107.711 cm^3
• 极化性: 42.2488 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: 2.07
• LOG S: -2.74
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4