N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 327676
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCCc1ccccc1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H24N4O3/c1-25(14-18-16-28-20-11-5-6-12-21(20)29-18)22(27)19-15-26(24-23-19)13-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12,15,18H,7,10,13-14,16H2,1H3
• InChIKey: JAHIQHOUAXOSLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-1-(3-phenylpropyl)-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): 3.536396
• LogD (pH = 7.4): 3.5363963
• Log P: 3.5363963
• 摩尔折射率: 120.5034 cm^3
• 极化性: 41.660446 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: 3.02
• LOG S: -4.47
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7