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

• ChemBase编号: 776892
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1c(noc1C)CN(Cc1c(OCCCCN2CCOCC2)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1OCCCCN1CCOCC1)Cc1noc(n1)C
• InChI: InChI=1S/C20H30N4O3/c1-17-21-20(22-27-17)16-23(2)15-18-7-3-4-8-19(18)26-12-6-5-9-24-10-13-25-14-11-24/h3-4,7-8H,5-6,9-16H2,1-2H3
• InChIKey: RSBLMNIPHRISAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]({2-[4-(morpholin-4-yl)butoxy]phenyl}methyl)amine
• IUPAC传统名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]({2-[4-(morpholin-4-yl)butoxy]phenyl}methyl)amine
• 别名: N-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(4-morpholin-4-ylbutoxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.014161962
• LogD (pH = 7.4): 1.8046159
• Log P: 2.190635
• 摩尔折射率: 106.8476 cm^3
• 极化性: 40.743374 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.47
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 10