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

• ChemBase编号: 683972
• 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(C(=O)c1ncc(nc1)C)C2
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H18N4O3S/c1-13-10-24-17(11-23-13)22(28)26-6-7-29-20-15(12-26)8-14(9-18(20)27)21-25-16-4-2-3-5-19(16)30-21/h2-5,8-11,27H,6-7,12H2,1H3
• InChIKey: USTCHMHMZIXKKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.310658
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6096084
• LogD (pH = 7.4): 2.604556
• Log P: 2.6098216
• 摩尔折射率: 122.0955 cm^3
• 极化性: 44.377087 Å^3
• 极化表面积: 88.44 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: 1
• Log P: 2.56
• LOG S: -4.44
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 2