{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine

• ChemBase编号: 744117
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(nc(on1)CN(Cc1n(ccn1)CC)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCn1ccnc1CN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C23H25N5O/c1-3-28-15-14-24-20(28)16-27(2)17-21-25-23(26-29-21)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-15,22H,3,16-17H2,1-2H3
• InChIKey: WXXSJJQSCBCIAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine
• IUPAC传统名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}[(1-ethylimidazol-2-yl)methyl]methylamine
• 别名: 1-[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6443388
• LogD (pH = 7.4): 4.207389
• Log P: 4.2256007
• 摩尔折射率: 115.0993 cm^3
• 极化性: 43.437153 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.04
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7