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

• ChemBase编号: 748994
• 分子式: C26H24N2O4S
• 平均质量: 460.54476
• 单一同位素质量: 460.14567826
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2OC)c1nc2c(s1)cccc2
• InChI: InChI=1S/C26H24N2O4S/c1-30-22-14-19(25-27-21-5-3-4-6-23(21)33-25)13-20-16-28(11-12-32-24(20)22)15-17-7-9-18(10-8-17)26(29)31-2/h3-10,13-14H,11-12,15-16H2,1-2H3
• InChIKey: JZJPGFVGFLUESR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.125458
• LogD (pH = 7.4): 5.246787
• Log P: 5.3207216
• 摩尔折射率: 138.3683 cm^3
• 极化性: 51.266125 Å^3
• 极化表面积: 60.89 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: 6
• 质子供体: 0
• Log P: 5.51
• LOG S: -5.37
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4