N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 394288
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(onc1CCOC)CN(C(=O)C1Cc2c(OCC1)cccc2)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)C1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C18H23N3O4/c1-21(12-17-19-16(20-25-17)8-9-23-2)18(22)14-7-10-24-15-6-4-3-5-13(15)11-14/h3-6,14H,7-12H2,1-2H3
• InChIKey: HISIICKUBLZAMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7773048
• LogD (pH = 7.4): 1.7773049
• Log P: 1.7773049
• 摩尔折射率: 93.2212 cm^3
• 极化性: 35.261875 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.85
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6