N-methyl-1-(oxolan-2-ylmethyl)-N-[(4-phenoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 560224
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCO1)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H24N4O3/c1-25(22(27)21-16-26(24-23-21)15-20-8-5-13-28-20)14-17-9-11-19(12-10-17)29-18-6-3-2-4-7-18/h2-4,6-7,9-12,16,20H,5,8,13-15H2,1H3
• InChIKey: WOXSDMLIPPSHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(oxolan-2-ylmethyl)-N-[(4-phenoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-(oxolan-2-ylmethyl)-N-[(4-phenoxyphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-(4-phenoxybenzyl)-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.347422
• LogD (pH = 7.4): 3.3474221
• Log P: 3.3474221
• 摩尔折射率: 120.9263 cm^3
• 极化性: 41.801666 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.65
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7