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

• ChemBase编号: 563333
• 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(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1COc2c(O1)cccc2)CCN(C)C
• InChI: InChI=1S/C18H25N5O3/c1-4-22(10-9-21(2)3)18(24)15-12-23(20-19-15)11-14-13-25-16-7-5-6-8-17(16)26-14/h5-8,12,14H,4,9-11,13H2,1-3H3
• InChIKey: MAHAYNWRTFMDBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4001393
• LogD (pH = 7.4): 0.35524705
• Log P: 1.4541457
• 摩尔折射率: 109.3025 cm^3
• 极化性: 37.37583 Å^3
• 极化表面积: 72.72 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.22
• 极化表面积: 72.72 Å^2