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

• ChemBase编号: 641989
• 分子式: C21H19N3O3S
• 平均质量: 393.45886
• 单一同位素质量: 393.11471248
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1nc(oc1)C
• Canonical SMILES: Cc1occ(n1)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H19N3O3S/c1-13-22-16(12-27-13)11-24-6-7-26-20-15(10-24)8-14(9-18(20)25)21-23-17-4-2-3-5-19(17)28-21/h2-5,8-9,12,25H,6-7,10-11H2,1H3
• InChIKey: VICLXMMRZLYEMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.312112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1348727
• LogD (pH = 7.4): 3.3096657
• Log P: 3.3177783
• 摩尔折射率: 116.4886 cm^3
• 极化性: 42.66936 Å^3
• 极化表面积: 71.62 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: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.48
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3