1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 318692
• 分子式: C22H22N2O4S
• 平均质量: 410.48608
• 单一同位素质量: 410.13002819
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H22N2O4S/c1-14(25)24-7-9-27-21-16(12-24)10-15(11-19(21)28-17-6-8-26-13-17)22-23-18-4-2-3-5-20(18)29-22/h2-5,10-11,17H,6-9,12-13H2,1H3
• InChIKey: GEOYOUJEJZFLHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-acetyl-7-(1,3-benzothiazol-2-yl)-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7207472
• LogD (pH = 7.4): 2.7208903
• Log P: 2.720892
• 摩尔折射率: 119.6117 cm^3
• 极化性: 44.260544 Å^3
• 极化表面积: 60.89 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: 0
• Log P: 2.5
• LOG S: -3.36
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 3