methyl 4-{[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}benzoate

• ChemBase编号: 314883
• 分子式: C29H28N2O5S
• 平均质量: 516.60802
• 单一同位素质量: 516.17189301
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C29H28N2O5S/c1-33-29(32)20-8-6-19(7-9-20)16-31-11-13-35-27-22(17-31)14-21(15-25(27)36-23-10-12-34-18-23)28-30-24-4-2-3-5-26(24)37-28/h2-9,14-15,23H,10-13,16-18H2,1H3
• InChIKey: INALKSLICRPRHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}benzoate
• 别名: methyl 4-{[7-(1,3-benzothiazol-2-yl)-9-(tetrahydro-3-furanyloxy)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.031789
• LogD (pH = 7.4): 5.1488667
• Log P: 5.2219477
• 摩尔折射率: 151.9784 cm^3
• 极化性: 56.748062 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.26
• LOG S: -5.54
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6