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

• ChemBase编号: 605925
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H25N3O2S/c1-24-8-4-5-17(24)14-25-9-10-27-21-16(13-25)11-15(12-19(21)26)22-23-18-6-2-3-7-20(18)28-22/h2-3,6-7,11-12,17,26H,4-5,8-10,13-14H2,1H3
• InChIKey: RFGCXJWDRXKCPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.571433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6607448
• LogD (pH = 7.4): 2.216069
• Log P: 3.388578
• 摩尔折射率: 122.4784 cm^3
• 极化性: 45.362656 Å^3
• 极化表面积: 48.83 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: 3.93
• LOG S: -4.43
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3