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

• ChemBase编号: 732854
• 分子式: C26H32N4O4S
• 平均质量: 496.62168
• 单一同位素质量: 496.21442652
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1cc2c(c(c1)OC)OCO2)C)CC1OCCC1
• Canonical SMILES: COc1cc(CN(Cc2nnc(n2CC2CCCO2)SCc2ccccc2C)C)cc2c1OCO2
• InChI: InChI=1S/C26H32N4O4S/c1-18-7-4-5-8-20(18)16-35-26-28-27-24(30(26)14-21-9-6-10-32-21)15-29(2)13-19-11-22(31-3)25-23(12-19)33-17-34-25/h4-5,7-8,11-12,21H,6,9-10,13-17H2,1-3H3
• InChIKey: IODJXGPQCBDPSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl]amine
• 别名: 1-(7-methoxy-1,3-benzodioxol-5-yl)-N-methyl-N-{[5-[(2-methylbenzyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.7063572
• LogD (pH = 7.4): 4.1768064
• Log P: 4.1877713
• 摩尔折射率: 139.028 cm^3
• 极化性: 53.255295 Å^3
• 极化表面积: 70.87 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: 8
• 质子供体: 0
• Log P: 2.34
• LOG S: -4.01
• 极化表面积: 70.87 Å^2
• 可自由旋转的化学键: 9