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

• ChemBase编号: 360733
• 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)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H19N3O3S/c1-13-8-16(27-23-13)12-24-6-7-26-20-15(11-24)9-14(10-18(20)25)21-22-17-4-2-3-5-19(17)28-21/h2-5,8-10,25H,6-7,11-12H2,1H3
• InChIKey: AEDJHLGXGXZJHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.312339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0016894
• LogD (pH = 7.4): 3.566628
• Log P: 3.5872672
• 摩尔折射率: 117.7717 cm^3
• 极化性: 42.67021 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: 3.2
• LOG S: -3.79
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3