({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methylamine

• ChemBase编号: 461763
• 分子式: C19H23ClN4O2S
• 平均质量: 406.92952
• 单一同位素质量: 406.12302468
• SMILES: n1(c(nnc1SCC(=C)Cl)CN(Cc1cc2c(OCCO2)cc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC(=C)Cl)CN(Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H23ClN4O2S/c1-4-7-24-18(21-22-19(24)27-13-14(2)20)12-23(3)11-15-5-6-16-17(10-15)26-9-8-25-16/h4-6,10H,1-2,7-9,11-13H2,3H3
• InChIKey: GSWVZTBJDCOPAH-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)(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)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)(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methylamine
• 别名: ({4-allyl-5-[(2-chloro-2-propen-1-yl)thio]-4H-1,2,4-triazol-3-yl}methyl)(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4770231
• LogD (pH = 7.4): 3.1038995
• Log P: 3.1222136
• 摩尔折射率: 113.0424 cm^3
• 极化性: 42.68697 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.95
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9