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

• ChemBase编号: 391982
• 分子式: C21H20N4O2S
• 平均质量: 392.4741
• 单一同位素质量: 392.1306969
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1nc([nH]c1)C
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H20N4O2S/c1-13-22-10-16(23-13)12-25-6-7-27-20-15(11-25)8-14(9-18(20)26)21-24-17-4-2-3-5-19(17)28-21/h2-5,8-10,26H,6-7,11-12H2,1H3,(H,22,23)
• InChIKey: CQCGSERSGXCJFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.313522
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0575154
• LogD (pH = 7.4): 3.149664
• Log P: 3.257417
• 摩尔折射率: 118.734 cm^3
• 极化性: 43.510406 Å^3
• 极化表面积: 74.27 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: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.0
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 3