{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine

• ChemBase编号: 551342
• 分子式: C19H16N4O3S2
• 平均质量: 412.48534
• 单一同位素质量: 412.06638239
• SMILES: n1c(noc1CN(Cc1nc(sc1)c1sccc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc2c(c1)OCO2)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C19H16N4O3S2/c1-23(8-13-10-28-19(20-13)16-3-2-6-27-16)9-17-21-18(22-26-17)12-4-5-14-15(7-12)25-11-24-14/h2-7,10H,8-9,11H2,1H3
• InChIKey: IXJHPMFPOBMSJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7974553
• LogD (pH = 7.4): 4.0892053
• Log P: 4.094542
• 摩尔折射率: 127.0121 cm^3
• 极化性: 41.58245 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.18
• LOG S: -2.93
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 6