7-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxybenzoyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 546901
• 分子式: C29H28N2O6S
• 平均质量: 532.60742
• 单一同位素质量: 532.16680763
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C(=O)c1c(cc(cc1)OC)OC)C2
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C29H28N2O6S/c1-33-20-7-8-22(24(15-20)34-2)29(32)31-10-12-36-27-19(16-31)13-18(14-25(27)37-21-9-11-35-17-21)28-30-23-5-3-4-6-26(23)38-28/h3-8,13-15,21H,9-12,16-17H2,1-2H3
• InChIKey: MJGPBERINQMLBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxybenzoyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxybenzoyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxybenzoyl)-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.259579
• LogD (pH = 7.4): 4.259722
• Log P: 4.259724
• 摩尔折射率: 153.2086 cm^3
• 极化性: 56.8364 Å^3
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.97
• LOG S: -5.34
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 4