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

• ChemBase编号: 499418
• 分子式: C22H20N2O3S
• 平均质量: 392.4708
• 单一同位素质量: 392.11946351
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)Cc2onc(c2)C)csc2c1cccc2
• Canonical SMILES: Cc1noc(c1)CN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C22H20N2O3S/c1-14-8-17(27-23-14)12-24-6-7-26-22-16(11-24)9-15(10-20(22)25)19-13-28-21-5-3-2-4-18(19)21/h2-5,8-10,13,25H,6-7,11-12H2,1H3
• InChIKey: UZAKJFVNSSPCDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-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-benzothiophen-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1-benzothien-3-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: 9.599795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9558673
• LogD (pH = 7.4): 3.8971298
• Log P: 3.945521
• 摩尔折射率: 110.0757 cm^3
• 极化性: 44.226147 Å^3
• 极化表面积: 58.73 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: 1
• Log P: 4.33
• LOG S: -4.75
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3