(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 683858
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(n(cnn1)CCC)CN(Cc1cc2c(OCCO2)cc1)C
• Canonical SMILES: CCCn1cnnc1CN(Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C16H22N4O2/c1-3-6-20-12-17-18-16(20)11-19(2)10-13-4-5-14-15(9-13)22-8-7-21-14/h4-5,9,12H,3,6-8,10-11H2,1-2H3
• InChIKey: ACFVDESZXPGHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[(4-propyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methyl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.55744755
• LogD (pH = 7.4): 1.2285498
• Log P: 1.2494994
• 摩尔折射率: 86.838 cm^3
• 极化性: 32.65811 Å^3
• 极化表面积: 52.41 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: 5
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.55
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6