N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylcyclohexanamine

• ChemBase编号: 448230
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(nc(on1)CN(C1CCCCC1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(C1CCCCC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-26(20-15-9-4-10-16-20)17-21-24-23(25-27-21)22(18-11-5-2-6-12-18)19-13-7-3-8-14-19/h2-3,5-8,11-14,20,22H,4,9-10,15-17H2,1H3
• InChIKey: GRNLAQMZLMGVCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylcyclohexanamine
• IUPAC传统名: N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylcyclohexanamine
• 别名: N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylcyclohexanamine

理论计算性质

JChem

• Log P: 5.600431
• 摩尔折射率: 109.5738 cm^3
• 极化性: 41.923035 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4213488
• LogD (pH = 7.4): 5.129875

Provided by Chembridge

• Log P: 4.63
• LOG S: -4.55
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0