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

• ChemBase编号: 552935
• 分子式: C21H23ClN4O2S
• 平均质量: 430.95092
• 单一同位素质量: 430.12302468
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(Cc1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccccc1Cl)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H23ClN4O2S/c1-25(12-15-7-8-18-19(11-15)28-10-9-27-18)13-20-23-24-21(26(20)2)29-14-16-5-3-4-6-17(16)22/h3-8,11H,9-10,12-14H2,1-2H3
• InChIKey: FSBJZPLOLYGSIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methylamine
• IUPAC传统名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl](2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methylamine
• 别名: ({5-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2539878
• LogD (pH = 7.4): 3.8886201
• Log P: 3.907376
• 摩尔折射率: 119.2642 cm^3
• 极化性: 45.351963 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.62
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7