(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 455038
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1cc2c(OCCO2)cc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H32N4O3S/c1-19-6-3-4-7-21(19)18-34-26-28-27-25(30(26)16-22-8-5-11-31-22)17-29(2)15-20-9-10-23-24(14-20)33-13-12-32-23/h3-4,6-7,9-10,14,22H,5,8,11-13,15-18H2,1-2H3
• InChIKey: YJCZIAWSHSWIHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl]amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-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): 3.5880084
• LogD (pH = 7.4): 4.216913
• Log P: 4.2353415
• 摩尔折射率: 137.7553 cm^3
• 极化性: 52.57272 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: 2.71
• LOG S: -4.82
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 9