5-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 706840
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(noc(c1)CCC)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H22N2O3/c1-2-5-15-11-16(20-23-15)18(21)19-12-13-8-9-22-17-7-4-3-6-14(17)10-13/h3-4,6-7,11,13H,2,5,8-10,12H2,1H3,(H,19,21)
• InChIKey: VVIYIBJIGXYKJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.412338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.156082
• LogD (pH = 7.4): 3.156078
• Log P: 3.156082
• 摩尔折射率: 88.5496 cm^3
• 极化性: 33.359493 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: 3.01
• LOG S: -4.06
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5