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

• ChemBase编号: 402279
• 分子式: C22H32N4O4S
• 平均质量: 448.57888
• 单一同位素质量: 448.21442652
• SMILES: n1(c(nnc1SCC1OCCC1)CN(Cc1c(c(c(cc1)OC)OC)OC)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC1CCCO1)CN(Cc1ccc(c(c1OC)OC)OC)C
• InChI: InChI=1S/C22H32N4O4S/c1-6-11-26-19(23-24-22(26)31-15-17-8-7-12-30-17)14-25(2)13-16-9-10-18(27-3)21(29-5)20(16)28-4/h6,9-10,17H,1,7-8,11-15H2,2-5H3
• InChIKey: UKCGAUXKKGXGJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.324624
• LogD (pH = 7.4): 2.5821376
• Log P: 2.5866432
• 摩尔折射率: 125.8504 cm^3
• 极化性: 47.998173 Å^3
• 极化表面积: 70.87 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.81
• LOG S: -3.25
• 极化表面积: 70.87 Å^2
• 可自由旋转的化学键: 9