methyl 4-(5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 471707
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: n1c(noc1CN1CCN(C2Cc3c(C2)cccc3)CCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H28N4O3/c1-31-25(30)19-9-7-18(8-10-19)24-26-23(32-27-24)17-28-11-4-12-29(14-13-28)22-15-20-5-2-3-6-21(20)16-22/h2-3,5-10,22H,4,11-17H2,1H3
• InChIKey: UNDZKVISIQVURM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.93841654
• LogD (pH = 7.4): 2.5451262
• Log P: 4.2959476
• 摩尔折射率: 135.2431 cm^3
• 极化性: 47.7423 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.41
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5