N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-2,3,4-trimethoxybenzamide

• ChemBase编号: 733450
• 分子式: C28H29FN4O4S
• 平均质量: 536.6176632
• 单一同位素质量: 536.18935465
• SMILES: n1(c(nnc1SCc1c(F)cccc1)C(NC(=O)c1c(c(c(cc1)OC)OC)OC)Cc1ccccc1)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NC(c1nnc(n1C)SCc1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C28H29FN4O4S/c1-33-26(31-32-28(33)38-17-19-12-8-9-13-21(19)29)22(16-18-10-6-5-7-11-18)30-27(34)20-14-15-23(35-2)25(37-4)24(20)36-3/h5-15,22H,16-17H2,1-4H3,(H,30,34)
• InChIKey: BYUYFPSUKFWFFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-2,3,4-trimethoxybenzamide
• IUPAC传统名: N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]-2,3,4-trimethoxybenzamide
• 别名: N-(1-{5-[(2-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2,3,4-trimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.8795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.8178725
• LogD (pH = 7.4): 4.817897
• Log P: 4.8178973
• 摩尔折射率: 147.6533 cm^3
• 极化性: 55.472942 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.34
• LOG S: -7.41
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8