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

• ChemBase编号: 600704
• 分子式: C23H20N2O4S
• 平均质量: 420.4809
• 单一同位素质量: 420.11437813
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)CCc1occc1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)CCc1ccco1
• InChI: InChI=1S/C23H20N2O4S/c26-19-13-15(23-24-18-5-1-2-6-20(18)30-23)12-16-14-25(9-11-29-22(16)19)21(27)8-7-17-4-3-10-28-17/h1-6,10,12-13,26H,7-9,11,14H2
• InChIKey: SMITYLWHOOWVKM-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]-3-(furan-2-yl)propan-1-one
• IUPAC传统名: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(furan-2-yl)propan-1-one
• 别名: 7-(1,3-benzothiazol-2-yl)-4-[3-(2-furyl)propanoyl]-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): 3.8568075
• LogD (pH = 7.4): 3.8517542
• Log P: 3.8570192
• 摩尔折射率: 123.3871 cm^3
• 极化性: 45.157726 Å^3
• 极化表面积: 75.8 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: 4.34
• LOG S: -5.97
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4