9-methoxy-4-(2-methylpropyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 565195
• 分子式: C19H25NO2S
• 平均质量: 331.4723
• 单一同位素质量: 331.16060005
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)CC(C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CC(C)C)c1ccc(s1)C
• InChI: InChI=1S/C19H25NO2S/c1-13(2)11-20-7-8-22-19-16(12-20)9-15(10-17(19)21-4)18-6-5-14(3)23-18/h5-6,9-10,13H,7-8,11-12H2,1-4H3
• InChIKey: MAOROZMHUHLHIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-(2-methylpropyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-(2-methylpropyl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-isobutyl-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): 2.1882503
• LogD (pH = 7.4): 3.9599307
• Log P: 4.7423124
• 摩尔折射率: 96.3847 cm^3
• 极化性: 38.585567 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.76
• LOG S: -4.36
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 2