1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[3-(dimethylamino)propyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 857772
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N(CCCN(C)C)C
• Canonical SMILES: CN(CCCN(C(=O)c1nnn(c1)CC1COc2c(O1)cccc2)C)C
• InChI: InChI=1S/C18H25N5O3/c1-21(2)9-6-10-22(3)18(24)15-12-23(20-19-15)11-14-13-25-16-7-4-5-8-17(16)26-14/h4-5,7-8,12,14H,6,9-11,13H2,1-3H3
• InChIKey: AYIAXSHNJJRXKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[3-(dimethylamino)propyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[3-(dimethylamino)propyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[3-(dimethylamino)propyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1664252
• LogD (pH = 7.4): -0.7349837
• Log P: 1.1572975
• 摩尔折射率: 109.4193 cm^3
• 极化性: 37.37585 Å^3
• 极化表面积: 72.72 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: -0.22
• LOG S: -2.94
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7