7-(1,3-benzothiazol-2-yl)-4-(2,6-dimethoxybenzoyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 359199
• 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(OC)cccc1OC)C2
• Canonical SMILES: COc1cccc(c1C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2)OC
• InChI: InChI=1S/C29H28N2O6S/c1-33-22-7-5-8-23(34-2)26(22)29(32)31-11-13-36-27-19(16-31)14-18(15-24(27)37-20-10-12-35-17-20)28-30-21-6-3-4-9-25(21)38-28/h3-9,14-15,20H,10-13,16-17H2,1-2H3
• InChIKey: YHKGZCDGXHOUPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-(2,6-dimethoxybenzoyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-(2,6-dimethoxybenzoyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(2,6-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: 56.839046 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: -5.55
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 4