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

• ChemBase编号: 391131
• 分子式: C27H30N2O4S
• 平均质量: 478.6031
• 单一同位素质量: 478.19262845
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C(=O)CC1CCCC1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2)CC1CCCC1
• InChI: InChI=1S/C27H30N2O4S/c30-25(13-18-5-1-2-6-18)29-10-12-32-26-20(16-29)14-19(15-23(26)33-21-9-11-31-17-21)27-28-22-7-3-4-8-24(22)34-27/h3-4,7-8,14-15,18,21H,1-2,5-6,9-13,16-17H2
• InChIKey: PHRWLHOLCVAABU-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-cyclopentylethan-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-cyclopentylethanone
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(cyclopentylacetyl)-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): 4.578282
• LogD (pH = 7.4): 4.5784254
• Log P: 4.578427
• 摩尔折射率: 140.788 cm^3
• 极化性: 52.739773 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -5.8
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5