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

• ChemBase编号: 493461
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1c(noc1CCNC(=O)C1Cc2c(OCC1)cccc2)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O4/c1-22-11-15-19-16(24-20-15)6-8-18-17(21)13-7-9-23-14-5-3-2-4-12(14)10-13/h2-5,13H,6-11H2,1H3,(H,18,21)
• InChIKey: OQFLHIMFZJMCEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.886193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.541718
• LogD (pH = 7.4): 1.541718
• Log P: 1.5417181
• 摩尔折射率: 88.3245 cm^3
• 极化性: 33.504704 Å^3
• 极化表面积: 86.48 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: 1
• Log P: 1.03
• LOG S: -2.5
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6