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

• ChemBase编号: 411544
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(C/C=C/c1occc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)C/C=C/c1ccco1
• InChI: InChI=1S/C24H30N4O2S/c1-19-8-3-4-9-20(19)18-31-24-26-25-23(28(24)16-22-12-7-15-30-22)17-27(2)13-5-10-21-11-6-14-29-21/h3-6,8-11,14,22H,7,12-13,15-18H2,1-2H3/b10-5+
• InChIKey: GSHITTLZPVGSOS-BJMVGYQFSA-N

名称和登记号

名称

• IUPAC标准名: [(2E)-3-(furan-2-yl)prop-2-en-1-yl](methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: [(2E)-3-(furan-2-yl)prop-2-en-1-yl](methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl]amine
• 别名: (2E)-3-(2-furyl)-N-methyl-N-{[5-[(2-methylbenzyl)thio]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7733068
• LogD (pH = 7.4): 4.3754144
• Log P: 4.3923717
• 摩尔折射率: 129.5074 cm^3
• 极化性: 48.650574 Å^3
• 极化表面积: 56.32 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: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -5.31
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 10