7-(1,3-benzothiazol-2-yl)-4-(5-methylpyridine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 742389
• 分子式: C23H19N3O3S
• 平均质量: 417.48026
• 单一同位素质量: 417.11471248
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)c1cc(cnc1)C)C2
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H19N3O3S/c1-14-8-16(12-24-11-14)23(28)26-6-7-29-21-17(13-26)9-15(10-19(21)27)22-25-18-4-2-3-5-20(18)30-22/h2-5,8-12,27H,6-7,13H2,1H3
• InChIKey: IGVLJBAPGJZUKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.310663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8086944
• LogD (pH = 7.4): 3.8182395
• Log P: 3.823695
• 摩尔折射率: 125.0741 cm^3
• 极化性: 45.261402 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.76
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2