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

• ChemBase编号: 391025
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: n1c(cc(o1)CN(C(=O)C1Cc2c(OCC1)cccc2)C)c1ccccc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C22H22N2O3/c1-24(15-19-14-20(23-27-19)16-7-3-2-4-8-16)22(25)18-11-12-26-21-10-6-5-9-17(21)13-18/h2-10,14,18H,11-13,15H2,1H3
• InChIKey: QEPZIXNRMHGTGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6498492
• LogD (pH = 7.4): 3.6498497
• Log P: 3.6498497
• 摩尔折射率: 103.5846 cm^3
• 极化性: 40.906147 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.29
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4