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

• ChemBase编号: 482674
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1cc2c(OCO2)cc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H30N4O3S/c1-18-6-3-4-7-20(18)16-33-25-27-26-24(29(25)14-21-8-5-11-30-21)15-28(2)13-19-9-10-22-23(12-19)32-17-31-22/h3-4,6-7,9-10,12,21H,5,8,11,13-17H2,1-2H3
• InChIKey: YFXMHINVXWPGAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7264678
• LogD (pH = 7.4): 4.3284903
• Log P: 4.345443
• 摩尔折射率: 132.5648 cm^3
• 极化性: 50.729225 Å^3
• 极化表面积: 61.64 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: 7
• 质子供体: 0
• Log P: 2.35
• LOG S: -4.13
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 9