methyl[3-(morpholin-4-yl)propyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 715491
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(noc1CN(CCCN1CCOCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)CCCN1CCOCC1
• InChI: InChI=1S/C17H24N4O2/c1-20(8-5-9-21-10-12-22-13-11-21)14-16-18-17(19-23-16)15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3
• InChIKey: KGPCFLBWLRRUGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(morpholin-4-yl)propyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: methyl[3-(morpholin-4-yl)propyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-methyl-3-(4-morpholinyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.61323583
• LogD (pH = 7.4): 1.4334244
• Log P: 2.0286741
• 摩尔折射率: 101.9139 cm^3
• 极化性: 35.302418 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.06
• LOG S: 0.05
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7