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

• ChemBase编号: 740351
• 分子式: C25H24ClN5O2S
• 平均质量: 494.00836
• 单一同位素质量: 493.13392371
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1cc2c(OCCO2)cc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H24ClN5O2S/c1-30(15-19-5-6-22-23(13-19)33-12-11-32-22)16-24-28-29-25(34-17-18-7-9-27-10-8-18)31(24)21-4-2-3-20(26)14-21/h2-10,13-14H,11-12,15-17H2,1H3
• InChIKey: BJJZLTQXWMHUAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.12
• LOG S: -5.6
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 0

JChem

• 摩尔折射率: 147.2042 cm^3
• 极化性: 52.9519 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4564302
• LogD (pH = 7.4): 4.319366
• Log P: 4.347662