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

• ChemBase编号: 472939
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1c(noc1CNC(=O)C1Cc2c(OCC1)cccc2)C1CCCCC1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C20H25N3O3/c24-20(16-10-11-25-17-9-5-4-8-15(17)12-16)21-13-18-22-19(23-26-18)14-6-2-1-3-7-14/h4-5,8-9,14,16H,1-3,6-7,10-13H2,(H,21,24)
• InChIKey: DIOPNCHSRXOYGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.646819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5564222
• LogD (pH = 7.4): 3.55642
• Log P: 3.5564222
• 摩尔折射率: 98.3739 cm^3
• 极化性: 37.49255 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.42
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4