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

• ChemBase编号: 451628
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: n1oc(cc1CC(C)C)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)C1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C19H24N2O3/c1-13(2)9-16-11-17(24-21-16)12-20-19(22)15-7-8-23-18-6-4-3-5-14(18)10-15/h3-6,11,13,15H,7-10,12H2,1-2H3,(H,20,22)
• InChIKey: CPSITFVFNIPBQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.458965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9565887
• LogD (pH = 7.4): 2.9565914
• Log P: 2.9565918
• 摩尔折射率: 92.2917 cm^3
• 极化性: 35.396397 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: 2.85
• LOG S: -4.03
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5