methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 599857
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1c(noc1CN(Cc1sc(cc1)CN1CCCC1)C)c1ccncc1
• Canonical SMILES: CN(Cc1ccc(s1)CN1CCCC1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H23N5OS/c1-23(12-16-4-5-17(26-16)13-24-10-2-3-11-24)14-18-21-19(22-25-18)15-6-8-20-9-7-15/h4-9H,2-3,10-14H2,1H3
• InChIKey: DVODKQAXKMJGBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]-N-{[5-(1-pyrrolidinylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0329175
• LogD (pH = 7.4): 1.4555416
• Log P: 3.131165
• 摩尔折射率: 115.1683 cm^3
• 极化性: 40.11813 Å^3
• 极化表面积: 58.29 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: 2.74
• LOG S: -3.23
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7