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

• ChemBase编号: 521820
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: O1c2c(CC1(C)C)cc(CN(Cc1n[nH]cc1)C)cc2
• Canonical SMILES: CN(Cc1n[nH]cc1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C16H21N3O/c1-16(2)9-13-8-12(4-5-15(13)20-16)10-19(3)11-14-6-7-17-18-14/h4-8H,9-11H2,1-3H3,(H,17,18)
• InChIKey: SYAYWDRUYBQGHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0835828
• LogD (pH = 7.4): 2.4552574
• Log P: 2.6041405
• 摩尔折射率: 81.2083 cm^3
• 极化性: 31.013962 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -2.65
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4