[(2-methoxyphenyl)methyl][(2-methyl-1H-imidazol-4-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 446119
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1c(c[nH]c1C)CN(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(Cc1c[nH]c(n1)C)Cc1cccnc1
• InChI: InChI=1S/C19H22N4O/c1-15-21-11-18(22-15)14-23(12-16-6-5-9-20-10-16)13-17-7-3-4-8-19(17)24-2/h3-11H,12-14H2,1-2H3,(H,21,22)
• InChIKey: PXLFEOOXESLREY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxyphenyl)methyl][(2-methyl-1H-imidazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(2-methoxyphenyl)methyl][(2-methyl-1H-imidazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: (2-methoxybenzyl)[(2-methyl-1H-imidazol-4-yl)methyl](pyridin-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 13.442299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75880325
• LogD (pH = 7.4): 1.9623023
• Log P: 2.0743117
• 摩尔折射率: 95.0055 cm^3
• 极化性: 36.765263 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -0.89
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7