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

• ChemBase编号: 627135
• 分子式: C22H22FNO2S
• 平均质量: 383.4789832
• 单一同位素质量: 383.13552817
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)Cc1ccc(F)cc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)F)c1ccc(s1)C
• InChI: InChI=1S/C22H22FNO2S/c1-15-3-8-21(27-15)17-11-18-14-24(13-16-4-6-19(23)7-5-16)9-10-26-22(18)20(12-17)25-2/h3-8,11-12H,9-10,13-14H2,1-2H3
• InChIKey: FYSZSXFZVHXEOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(4-fluorobenzyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0642157
• LogD (pH = 7.4): 5.2715583
• Log P: 5.3651843
• 摩尔折射率: 107.4695 cm^3
• 极化性: 42.282364 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 5.84
• LOG S: -5.38
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3