({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine

• ChemBase编号: 514235
• 分子式: C19H23ClN4O3S
• 平均质量: 422.92892
• 单一同位素质量: 422.1179393
• SMILES: n1(c(nnc1SCC(=C)Cl)CN(Cc1cc2c(c(c1)OC)OCO2)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC(=C)Cl)CN(Cc1cc(OC)c2c(c1)OCO2)C
• InChI: InChI=1S/C19H23ClN4O3S/c1-5-6-24-17(21-22-19(24)28-11-13(2)20)10-23(3)9-14-7-15(25-4)18-16(8-14)26-12-27-18/h5,7-8H,1-2,6,9-12H2,3-4H3
• InChIKey: ZDRJGCKANBWITG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine
• IUPAC传统名: ({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}methyl)[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine
• 别名: ({4-allyl-5-[(2-chloro-2-propen-1-yl)thio]-4H-1,2,4-triazol-3-yl}methyl)[(7-methoxy-1,3-benzodioxol-5-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5950558
• LogD (pH = 7.4): 3.063746
• Log P: 3.0746431
• 摩尔折射率: 114.3151 cm^3
• 极化性: 43.383457 Å^3
• 极化表面积: 61.64 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: 2.22
• LOG S: -3.13
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 9