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

• ChemBase编号: 593007
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(n(ccn1)C)CN(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(Cc1nccn1C)Cc1cccnc1
• InChI: InChI=1S/C19H22N4O/c1-22-11-10-21-19(22)15-23(13-16-6-5-9-20-12-16)14-17-7-3-4-8-18(17)24-2/h3-12H,13-15H2,1-2H3
• InChIKey: OOCNFBQIKIQPOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.491712
• LogD (pH = 7.4): 2.142959
• Log P: 2.1666176
• 摩尔折射率: 95.3107 cm^3
• 极化性: 36.76251 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 1.68
• LOG S: -0.68
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7