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

• ChemBase编号: 827278
• 分子式: C26H26N2O4S
• 平均质量: 462.56064
• 单一同位素质量: 462.16132832
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1ccc(c(c1C)OC)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C26H26N2O4S/c1-16-22(30-2)9-8-17(24(16)31-3)14-28-10-11-32-25-19(15-28)12-18(13-21(25)29)26-27-20-6-4-5-7-23(20)33-26/h4-9,12-13,29H,10-11,14-15H2,1-3H3
• InChIKey: NXLDWIVHRUETSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.31263
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.537418
• LogD (pH = 7.4): 5.333435
• Log P: 5.369429
• 摩尔折射率: 139.8283 cm^3
• 极化性: 51.736298 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.57
• LOG S: -5.36
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 3