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

• ChemBase编号: 478724
• 分子式: C23H24N2O4S
• 平均质量: 424.51266
• 单一同位素质量: 424.14567826
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C2)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H24N2O4S/c1-2-21(26)25-8-10-28-22-16(13-25)11-15(12-19(22)29-17-7-9-27-14-17)23-24-18-5-3-4-6-20(18)30-23/h3-6,11-12,17H,2,7-10,13-14H2,1H3
• InChIKey: IBVPHMAOCSCXTN-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]propan-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]propan-1-one
• 别名: 7-(1,3-benzothiazol-2-yl)-4-propionyl-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): 3.4212832
• LogD (pH = 7.4): 3.421426
• Log P: 3.421428
• 摩尔折射率: 124.2386 cm^3
• 极化性: 46.10161 Å^3
• 极化表面积: 60.89 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: 0
• Log P: 3.03
• LOG S: -4.09
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 3