(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 861653
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: n1c(cc([nH]1)C)CN(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(Cc1n[nH]c(c1)C)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C15H19N3O2/c1-11-7-12(17-16-11)8-18(2)9-13-10-19-14-5-3-4-6-15(14)20-13/h3-7,13H,8-10H2,1-2H3,(H,16,17)
• InChIKey: JJWSAOIEPNVKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.485335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6525974
• LogD (pH = 7.4): 1.7959456
• Log P: 1.8744802
• 摩尔折射率: 77.6322 cm^3
• 极化性: 29.849434 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.48
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4