{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase编号: 393372
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: n1c(noc1CN(Cc1nc2c(s1)CCCC2)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1nc2c(s1)CCCC2)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20N4O3S/c1-23(10-18-20-13-4-2-3-5-16(13)27-18)9-17-21-19(22-26-17)12-6-7-14-15(8-12)25-11-24-14/h6-8H,2-5,9-11H2,1H3
• InChIKey: BGULUUAIUKLKHN-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)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5006545
• LogD (pH = 7.4): 3.8760738
• Log P: 3.88375
• 摩尔折射率: 111.8663 cm^3
• 极化性: 39.10914 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.64
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5