1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-cyclopropylethan-1-one

• ChemBase编号: 818048
• 分子式: C21H20N2O3S
• 平均质量: 380.4601
• 单一同位素质量: 380.11946351
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)CC1CC1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)CC1CC1
• InChI: InChI=1S/C21H20N2O3S/c24-17-11-14(21-22-16-3-1-2-4-18(16)27-21)10-15-12-23(7-8-26-20(15)17)19(25)9-13-5-6-13/h1-4,10-11,13,24H,5-9,12H2
• InChIKey: DHUVLDGNYPIEKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.310693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6419575
• LogD (pH = 7.4): 3.6369042
• Log P: 3.6421692
• 摩尔折射率: 113.4936 cm^3
• 极化性: 41.65469 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.26
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3