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

• ChemBase编号: 840456
• 分子式: C21H22N2O4S
• 平均质量: 398.47538
• 单一同位素质量: 398.13002819
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)C(OC)CC)C2
• Canonical SMILES: CCC(C(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)OC
• InChI: InChI=1S/C21H22N2O4S/c1-3-17(26-2)21(25)23-8-9-27-19-14(12-23)10-13(11-16(19)24)20-22-15-6-4-5-7-18(15)28-20/h4-7,10-11,17,24H,3,8-9,12H2,1-2H3
• InChIKey: OUDWCCUWOPTHOM-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-methoxybutan-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-methoxybutan-1-one
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(2-methoxybutanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.310689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.590725
• LogD (pH = 7.4): 3.5856714
• Log P: 3.5909367
• 摩尔折射率: 116.9906 cm^3
• 极化性: 43.075745 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.29
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4