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

• ChemBase编号: 433633
• 分子式: C24H22N2O4S
• 平均质量: 434.50748
• 单一同位素质量: 434.13002819
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)O
• InChI: InChI=1S/C24H22N2O4S/c1-29-18-6-7-20(27)16(11-18)13-26-8-9-30-23-17(14-26)10-15(12-21(23)28)24-25-19-4-2-3-5-22(19)31-24/h2-7,10-12,27-28H,8-9,13-14H2,1H3
• InChIKey: HOLOVUPGABUFKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9218645
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1706219
• LogD (pH = 7.4): 4.538552
• Log P: 4.710114
• 摩尔折射率: 130.3048 cm^3
• 极化性: 48.051624 Å^3
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.5
• LOG S: -4.5
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 3