N-[(3-propyl-1,2-oxazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 747551
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: n1oc(cc1CCC)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: CCCc1noc(c1)CNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H22N2O3/c1-2-5-15-11-16(23-20-15)12-19-18(21)14-8-9-22-17-7-4-3-6-13(17)10-14/h3-4,6-7,11,14H,2,5,8-10,12H2,1H3,(H,19,21)
• InChIKey: SCFMDHUBWGGRNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[(3-propylisoxazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.390473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6695695
• LogD (pH = 7.4): 2.6695724
• Log P: 2.6695726
• 摩尔折射率: 87.7431 cm^3
• 极化性: 33.558006 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.63
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5