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

• ChemBase编号: 833917
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: n1(c(nnc1SC)CN(C/C=C/c1c(OC)cccc1)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(C/C=C/c1ccccc1OC)C
• InChI: InChI=1S/C20H28N4O2S/c1-23(12-6-9-16-8-4-5-11-18(16)25-2)15-19-21-22-20(27-3)24(19)14-17-10-7-13-26-17/h4-6,8-9,11,17H,7,10,12-15H2,1-3H3/b9-6+
• InChIKey: JEWNXMIZYQZLPD-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: [(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: (2E)-3-(2-methoxyphenyl)-N-methyl-N-{[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.315662
• LogD (pH = 7.4): 3.0173862
• Log P: 3.040337
• 摩尔折射率: 113.8767 cm^3
• 极化性: 42.943142 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: 1.68
• LOG S: -3.84
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7