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

• ChemBase编号: 415397
• 分子式: C25H26N2O4S
• 平均质量: 450.54994
• 单一同位素质量: 450.16132832
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C2)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H26N2O4S/c1-2-3-8-23(28)27-10-12-30-24-18(15-27)13-17(14-21(24)31-19-9-11-29-16-19)25-26-20-6-4-5-7-22(20)32-25/h2,4-7,13-14,19H,1,3,8-12,15-16H2
• InChIKey: DIIZXVOXGHIRMM-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]pent-4-en-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]pent-4-en-1-one
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(4-pentenoyl)-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): 4.0064325
• LogD (pH = 7.4): 4.0065756
• Log P: 4.006577
• 摩尔折射率: 133.4847 cm^3
• 极化性: 49.544113 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.85
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6