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

• ChemBase编号: 760165
• 分子式: C22H33N5O3S
• 平均质量: 447.59412
• 单一同位素质量: 447.23041094
• SMILES: n1(c(nnc1CNC(=O)C1CC(OCC1)(C)C)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)C2CCOC(C2)(C)C)nnc1SCCN(C)C
• InChI: InChI=1S/C22H33N5O3S/c1-22(2)14-16(9-11-30-22)20(28)23-15-19-24-25-21(31-12-10-26(3)4)27(19)17-7-6-8-18(13-17)29-5/h6-8,13,16H,9-12,14-15H2,1-5H3,(H,23,28)
• InChIKey: WSIWNHZUZFLPLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.377941
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.97039413
• LogD (pH = 7.4): 0.7940706
• Log P: 1.8256526
• 摩尔折射率: 136.1922 cm^3
• 极化性: 48.76389 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 0.6
• LOG S: -3.88
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7