[(2-butoxy-3-methoxyphenyl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 863042
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1c(c(OC)ccc1)OCCCC)C
• Canonical SMILES: CCCCOc1c(cccc1OC)CN(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C21H31N3O2/c1-4-5-13-26-21-16(9-8-12-20(21)25-3)14-24(2)15-19-17-10-6-7-11-18(17)22-23-19/h8-9,12H,4-7,10-11,13-15H2,1-3H3,(H,22,23)
• InChIKey: SOTFXRSQYGQXHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butoxy-3-methoxyphenyl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: [(2-butoxy-3-methoxyphenyl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: (2-butoxy-3-methoxybenzyl)methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 15.422793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.356924
• LogD (pH = 7.4): 4.213871
• Log P: 4.2496758
• 摩尔折射率: 106.6922 cm^3
• 极化性: 40.818844 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.38
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 9