N-(1,2-oxazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 399686
• 分子式: C15H16N2O3
• 平均质量: 272.29914
• 单一同位素质量: 272.11609238
• SMILES: n1c(cco1)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1ccon1
• InChI: InChI=1S/C15H16N2O3/c18-15(16-10-13-6-8-20-17-13)12-5-7-19-14-4-2-1-3-11(14)9-12/h1-4,6,8,12H,5,7,9-10H2,(H,16,18)
• InChIKey: GBSSAHKCKFAUMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.42789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5545685
• LogD (pH = 7.4): 1.5545684
• Log P: 1.5545688
• 摩尔折射率: 73.524 cm^3
• 极化性: 28.126534 Å^3
• 极化表面积: 64.36 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.02
• 极化表面积: 64.36 Å^2