7-(1,3-benzothiazol-2-yl)-4-[(3,5-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 761526
• 分子式: C25H24N2O4S
• 平均质量: 448.53406
• 单一同位素质量: 448.14567826
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H24N2O4S/c1-29-19-9-16(10-20(13-19)30-2)14-27-7-8-31-24-18(15-27)11-17(12-22(24)28)25-26-21-5-3-4-6-23(21)32-25/h3-6,9-13,28H,7-8,14-15H2,1-2H3
• InChIKey: GWNBRYBOTYEBAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-[(3,5-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.312635
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0198216
• LogD (pH = 7.4): 4.819677
• Log P: 4.856008
• 摩尔折射率: 134.7871 cm^3
• 极化性: 49.968582 Å^3
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.07
• LOG S: -4.86
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 3