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

• ChemBase编号: 779162
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1c(noc1CN(Cc1scc(c1)CN1CCCC1)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccnc1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C19H23N5OS/c1-23(12-17-9-15(14-26-17)11-24-7-2-3-8-24)13-18-21-19(22-25-18)16-5-4-6-20-10-16/h4-6,9-10,14H,2-3,7-8,11-13H2,1H3
• InChIKey: DUCXWAHBJBIMMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]-N-{[4-(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): -1.1183071
• LogD (pH = 7.4): 1.5014378
• Log P: 2.9575684
• 摩尔折射率: 115.3842 cm^3
• 极化性: 40.11704 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: 2.93
• LOG S: -3.39
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7