6-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 461470
• 分子式: C22H18N4O3S
• 平均质量: 418.46832
• 单一同位素质量: 418.10996146
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(c1ncc(C(=O)N)cc1)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ccc(cn1)C(=O)N)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H18N4O3S/c23-21(28)13-5-6-19(24-11-13)26-7-8-29-20-15(12-26)9-14(10-17(20)27)22-25-16-3-1-2-4-18(16)30-22/h1-6,9-11,27H,7-8,12H2,(H2,23,28)
• InChIKey: VFJIDMASOTZDOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyridine-3-carboxamide
• 别名: 6-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 9.310825
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4859636
• LogD (pH = 7.4): 3.559059
• Log P: 3.5654228
• 摩尔折射率: 124.9816 cm^3
• 极化性: 44.635902 Å^3
• 极化表面积: 101.57 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: 3.55
• LOG S: -5.28
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 3