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

• ChemBase编号: 515549
• 分子式: C28H36N4O4S
• 平均质量: 524.67484
• 单一同位素质量: 524.24572665
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)c1c(c(c(cc1)OC)OC)OC)Cc1ccccc1)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NC(c1nnc(n1C)SCC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C28H36N4O4S/c1-32-26(30-31-28(32)37-18-20-13-9-6-10-14-20)22(17-19-11-7-5-8-12-19)29-27(33)21-15-16-23(34-2)25(36-4)24(21)35-3/h5,7-8,11-12,15-16,20,22H,6,9-10,13-14,17-18H2,1-4H3,(H,29,33)
• InChIKey: UCHLXUZDXHEBHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2,3,4-trimethoxybenzamide
• IUPAC传统名: N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-2-phenylethyl)-2,3,4-trimethoxybenzamide
• 别名: N-(1-{5-[(cyclohexylmethyl)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: 13.88058
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.064979
• LogD (pH = 7.4): 5.065005
• Log P: 5.0650053
• 摩尔折射率: 148.5693 cm^3
• 极化性: 56.524788 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: 4.28
• LOG S: -7.44
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8