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

• ChemBase编号: 461683
• 分子式: C19H15N5O3S
• 平均质量: 393.4191
• 单一同位素质量: 393.08956037
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)c1ncn[nH]1)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ncn[nH]1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H15N5O3S/c25-14-8-11(18-22-13-3-1-2-4-15(13)28-18)7-12-9-24(5-6-27-16(12)14)19(26)17-20-10-21-23-17/h1-4,7-8,10,25H,5-6,9H2,(H,20,21,23)
• InChIKey: ICRBVHKQAMJAKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-(1H-1,2,4-triazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-(2H-1,2,4-triazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(1H-1,2,4-triazol-5-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 6.157899
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.439017
• LogD (pH = 7.4): 1.4061834
• Log P: 2.5231552
• 摩尔折射率: 114.5285 cm^3
• 极化性: 40.353065 Å^3
• 极化表面积: 104.23 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: 6
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.48
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 2