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

• ChemBase编号: 606795
• 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)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H24N2O4S/c1-29-19-8-7-16(22(13-19)30-2)14-27-9-10-31-24-18(15-27)11-17(12-21(24)28)25-26-20-5-3-4-6-23(20)32-25/h3-8,11-13,28H,9-10,14-15H2,1-2H3
• InChIKey: AFFGWFPYVLPBNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.312457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.1546063
• LogD (pH = 7.4): 4.8291616
• Log P: 4.856008
• 摩尔折射率: 134.7871 cm^3
• 极化性: 49.96876 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: -4.78
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 3