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

• ChemBase编号: 397137
• 分子式: C27H28N4O4S
• 平均质量: 504.60062
• 单一同位素质量: 504.1831264
• SMILES: n1(nc(cc1C)C)CC(=O)N1Cc2c(c(cc(c3nc4c(s3)cccc4)c2)OC2CCOC2)OCC1
• Canonical SMILES: Cc1nn(c(c1)C)CC(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C27H28N4O4S/c1-17-11-18(2)31(29-17)15-25(32)30-8-10-34-26-20(14-30)12-19(13-23(26)35-21-7-9-33-16-21)27-28-22-5-3-4-6-24(22)36-27/h3-6,11-13,21H,7-10,14-16H2,1-2H3
• InChIKey: KENMBLSMQSFQAN-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]-2-(3,5-dimethyl-1H-pyrazol-1-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]-2-(3,5-dimethylpyrazol-1-yl)ethanone
• 别名: 7-(1,3-benzothiazol-2-yl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1515963
• LogD (pH = 7.4): 3.1542249
• Log P: 3.1542585
• 摩尔折射率: 157.7552 cm^3
• 极化性: 54.189358 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.29
• LOG S: -5.78
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 5