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

• ChemBase编号: 672818
• 分子式: C18H21ClN4O2S
• 平均质量: 392.90294
• 单一同位素质量: 392.10737461
• SMILES: n1(c(nnc1SCC(=C)Cl)CN(Cc1cc2c(OCO2)cc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC(=C)Cl)CN(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H21ClN4O2S/c1-4-7-23-17(20-21-18(23)26-11-13(2)19)10-22(3)9-14-5-6-15-16(8-14)25-12-24-15/h4-6,8H,1-2,7,9-12H2,3H3
• InChIKey: WJMDHAAQLJDVFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6154358
• LogD (pH = 7.4): 3.2154672
• Log P: 3.2323143
• 摩尔折射率: 107.8519 cm^3
• 极化性: 40.846886 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: 2.24
• LOG S: -3.26
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9