N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 356932
• 分子式: C25H29ClN4O2S
• 平均质量: 485.04136
• 单一同位素质量: 484.16997487
• SMILES: n1(c(nnc1CNC(=O)C1CC(OCC1)(C)C)SCc1c(Cl)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCc1nnc(n1c1ccccc1C)SCc1ccccc1Cl
• InChI: InChI=1S/C25H29ClN4O2S/c1-17-8-4-7-11-21(17)30-22(15-27-23(31)18-12-13-32-25(2,3)14-18)28-29-24(30)33-16-19-9-5-6-10-20(19)26/h4-11,18H,12-16H2,1-3H3,(H,27,31)
• InChIKey: BVEGWJKDGFJJDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylphenyl)-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide
• 别名: N-{[5-[(2-chlorobenzyl)thio]-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.827165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.962512
• LogD (pH = 7.4): 4.9625244
• Log P: 4.962526
• 摩尔折射率: 146.0145 cm^3
• 极化性: 52.41283 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.45
• LOG S: -7.17
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7