3,5-dimethyl-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 466930
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(c(onc1C)C)C(=O)NCCN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(c1c(C)noc1C)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-16-22(17(2)29-25-16)23(27)24-12-13-26-14-19-10-6-7-11-20(19)28-21(15-26)18-8-4-3-5-9-18/h3-11,21H,12-15H2,1-2H3,(H,24,27)
• InChIKey: XBRBWSZRNJEQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2-oxazole-4-carboxamide
• 别名: 3,5-dimethyl-N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-4-isoxazolecarboxamide

理论计算性质

JChem

• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.326859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3157138
• LogD (pH = 7.4): 2.757751
• Log P: 2.9412007
• 摩尔折射率: 112.625 cm^3
• 极化性: 42.537163 Å^3

Provided by Chembridge

• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.21