(2,3-dihydro-1-benzofuran-2-ylmethyl)({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 354966
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(c(c1)C)C)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C22H25N3O/c1-15-8-9-18(10-16(15)2)22-19(12-23-24-22)13-25(3)14-20-11-17-6-4-5-7-21(17)26-20/h4-10,12,20H,11,13-14H2,1-3H3,(H,23,24)
• InChIKey: AITKBSOTJSGBFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-2-ylmethyl)({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-2-ylmethyl)({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• 别名: (2,3-dihydro-1-benzofuran-2-ylmethyl){[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 14.5083475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0492277
• LogD (pH = 7.4): 3.7742748
• Log P: 5.0224504
• 摩尔折射率: 106.6667 cm^3
• 极化性: 41.876045 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.91
• LOG S: -4.05
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5