N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 432672
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C26H32N4O3/c1-25(2)19-26(14-16-33-25,21-7-5-4-6-8-21)13-15-27-24(31)23-18-30(29-28-23)17-20-9-11-22(32-3)12-10-20/h4-12,18H,13-17,19H2,1-3H3,(H,27,31)
• InChIKey: JJVIDDRTKMYDBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-1-(4-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9666028
• LogD (pH = 7.4): 3.966585
• Log P: 3.966603
• 摩尔折射率: 139.5959 cm^3
• 极化性: 49.10442 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.63
• LOG S: -6.24
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7