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

• ChemBase编号: 513852
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1nnn(c1)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C18H20N6O3/c1-12-7-19-17(20-12)10-23(2)18(25)14-9-24(22-21-14)8-13-11-26-15-5-3-4-6-16(15)27-13/h3-7,9,13H,8,10-11H2,1-2H3,(H,19,20)
• InChIKey: KQDIEPASJKMIJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999268
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2609403
• LogD (pH = 7.4): 0.8700292
• Log P: 0.889233
• 摩尔折射率: 108.0207 cm^3
• 极化性: 36.6961 Å^3
• 极化表面积: 98.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.7
• 极化表面积: 98.16 Å^2
• 可自由旋转的化学键: 5