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

• ChemBase编号: 755884
• 分子式: C25H23FN2O3S
• 平均质量: 450.5251232
• 单一同位素质量: 450.14134183
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C2)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCOc2c(C1)cc(cc2OC)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H23FN2O3S/c1-29-19-8-7-16(20(26)13-19)14-28-9-10-31-24-18(15-28)11-17(12-22(24)30-2)25-27-21-5-3-4-6-23(21)32-25/h3-8,11-13H,9-10,14-15H2,1-2H3
• InChIKey: JUXULEWBUIFFNV-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]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(2-fluoro-4-methoxybenzyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6439977
• LogD (pH = 7.4): 5.283255
• Log P: 5.302275
• 摩尔折射率: 133.0226 cm^3
• 极化性: 49.00672 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 5.74
• LOG S: -4.91
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 3