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

• ChemBase编号: 632554
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: n1(c(nnc1SCC1OCCC1)CN(C/C(=C/c1ccccc1)/C)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC1CCCO1)CN(C/C(=C/c1ccccc1)/C)C
• InChI: InChI=1S/C22H30N4OS/c1-4-12-26-21(23-24-22(26)28-17-20-11-8-13-27-20)16-25(3)15-18(2)14-19-9-6-5-7-10-19/h4-7,9-10,14,20H,1,8,11-13,15-17H2,2-3H3/b18-14+
• InChIKey: FEQAGQKCTNPSME-NBVRZTHBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8920538
• LogD (pH = 7.4): 3.8637712
• Log P: 3.912934
• 摩尔折射率: 121.0614 cm^3
• 极化性: 45.802437 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.74
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 10