N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 443410
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCc1ccccc1)CC1COCCO1
• InChI: InChI=1S/C17H22N4O3/c1-20(11-15-13-23-9-10-24-15)17(22)16-12-21(19-18-16)8-7-14-5-3-2-4-6-14/h2-6,12,15H,7-11,13H2,1H3
• InChIKey: FVKNMCDMPYBVMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5114981
• LogD (pH = 7.4): 1.5114982
• Log P: 1.5114982
• 摩尔折射率: 100.974 cm^3
• 极化性: 33.966984 Å^3
• 极化表面积: 69.48 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: 6
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.77
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6