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

• ChemBase编号: 865826
• 分子式: C23H24FNO3S
• 平均质量: 413.5049632
• 单一同位素质量: 413.14609285
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1F)OC)c1ccc(s1)C
• InChI: InChI=1S/C23H24FNO3S/c1-15-4-7-22(29-15)17-10-18-14-25(8-9-28-23(18)21(11-17)27-3)13-16-5-6-19(26-2)12-20(16)24/h4-7,10-12H,8-9,13-14H2,1-3H3
• InChIKey: DZTXROLSSRAPEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3104844
• LogD (pH = 7.4): 5.1713176
• Log P: 5.2075133
• 摩尔折射率: 113.9327 cm^3
• 极化性: 44.79811 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 5.9
• LOG S: -5.01
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3