2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

• ChemBase编号: 662952
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(noc1CNC(=O)CN1Cc2c(OC(C1)C)cccc2)c1ccccc1
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cccc2)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-15-12-25(13-17-9-5-6-10-18(17)27-15)14-19(26)22-11-20-23-21(24-28-20)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,22,26)
• InChIKey: SULXGESGOPNFJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: 2-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.573191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2606916
• LogD (pH = 7.4): 2.9591935
• Log P: 2.981922
• 摩尔折射率: 116.284 cm^3
• 极化性: 40.87746 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.41
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5