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

• ChemBase编号: 576543
• 分子式: C23H25FN4O2S
• 平均质量: 440.5336032
• 单一同位素质量: 440.16822528
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1cc2c(OCCO2)cc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C23H25FN4O2S/c1-3-9-28-22(25-26-23(28)31-16-18-5-4-6-19(24)12-18)15-27(2)14-17-7-8-20-21(13-17)30-11-10-29-20/h3-8,12-13H,1,9-11,14-16H2,2H3
• InChIKey: LIFKDWHQTMSBCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]methylamine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: ({4-allyl-5-[(3-fluorobenzyl)thio]-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): 3.5317173
• LogD (pH = 7.4): 4.158949
• Log P: 4.1772833
• 摩尔折射率: 123.8385 cm^3
• 极化性: 46.65699 Å^3
• 极化表面积: 52.41 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: 6
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.95
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9