7-(1,3-benzothiazol-2-yl)-4-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 547328
• 分子式: C23H21N3O2S
• 平均质量: 403.49674
• 单一同位素质量: 403.13544793
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H21N3O2S/c1-15-5-4-6-18(24-15)14-26-9-10-28-22-17(13-26)11-16(12-20(22)27)23-25-19-7-2-3-8-21(19)29-23/h2-8,11-12,27H,9-10,13-14H2,1H3
• InChIKey: OQBONUGHUXEPGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-[(6-methylpyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1,3-benzothiazol-2-yl)-4-[(6-methyl-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.312199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.772172
• LogD (pH = 7.4): 4.1532183
• Log P: 4.16652
• 摩尔折射率: 123.7731 cm^3
• 极化性: 45.81559 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 4.07
• LOG S: -4.92
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3