7-(1,3-benzothiazol-2-yl)-4-[(3-methylphenyl)methyl]-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 406817
• 分子式: C28H28N2O3S
• 平均质量: 472.59852
• 单一同位素质量: 472.18206377
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C2)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C28H28N2O3S/c1-19-5-4-6-20(13-19)16-30-10-12-32-27-22(17-30)14-21(15-25(27)33-23-9-11-31-18-23)28-29-24-7-2-3-8-26(24)34-28/h2-8,13-15,23H,9-12,16-18H2,1H3
• InChIKey: CIDMPSYJERYFMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-[(3-methylphenyl)methyl]-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-[(3-methylphenyl)methyl]-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(3-methylbenzyl)-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): 4.0578637
• LogD (pH = 7.4): 5.5304585
• Log P: 5.731892
• 摩尔折射率: 144.9943 cm^3
• 极化性: 54.121544 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 5.79
• LOG S: -5.7
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5