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

• ChemBase编号: 538526
• 分子式: C24H21FN2O3S
• 平均质量: 436.4985432
• 单一同位素质量: 436.12569176
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H21FN2O3S/c1-29-18-7-6-15(19(25)12-18)13-27-8-9-30-23-17(14-27)10-16(11-21(23)28)24-26-20-4-2-3-5-22(20)31-24/h2-7,10-12,28H,8-9,13-14H2,1H3
• InChIKey: YPQLJRSXPBVXSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.312248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.695869
• LogD (pH = 7.4): 5.140887
• Log P: 5.156381
• 摩尔折射率: 128.5403 cm^3
• 极化性: 47.092804 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.27
• LOG S: -5.01
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3