4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 323302
• 分子式: C18H18N2O2S
• 平均质量: 326.41272
• 单一同位素质量: 326.10889883
• SMILES: n1c(oc(c1CN1Cc2c(OCC1)cccc2)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCOc2c(C1)cccc2)c1cccs1
• InChI: InChI=1S/C18H18N2O2S/c1-13-15(19-18(22-13)17-7-4-10-23-17)12-20-8-9-21-16-6-3-2-5-14(16)11-20/h2-7,10H,8-9,11-12H2,1H3
• InChIKey: LYDMJEJSIZVDKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-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): 2.4173663
• LogD (pH = 7.4): 3.296657
• Log P: 3.3347623
• 摩尔折射率: 101.0359 cm^3
• 极化性: 35.44918 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -3.33
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3