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

• ChemBase编号: 673190
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: n1(c(nnc1SCC1OCCC1)CN(Cc1cc2c(OCO2)cc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC1CCCO1)CN(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H26N4O3S/c1-3-8-24-19(21-22-20(24)28-13-16-5-4-9-25-16)12-23(2)11-15-6-7-17-18(10-15)27-14-26-17/h3,6-7,10,16H,1,4-5,8-9,11-14H2,2H3
• InChIKey: ZDHGSCCFLHKHCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.62

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0647113
• LogD (pH = 7.4): 2.665978
• Log P: 2.6828907
• 摩尔折射率: 112.2277 cm^3
• 极化性: 42.901936 Å^3
• 极化表面积: 61.64 Å^2