[(2-methoxyphenyl)methyl][(6-methoxypyridin-3-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 364922
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N(Cc1c(OC)cccc1)(Cc1cnc(cc1)OC)Cc1cnccc1
• Canonical SMILES: COc1ccc(cn1)CN(Cc1ccccc1OC)Cc1cccnc1
• InChI: InChI=1S/C21H23N3O2/c1-25-20-8-4-3-7-19(20)16-24(14-17-6-5-11-22-12-17)15-18-9-10-21(26-2)23-13-18/h3-13H,14-16H2,1-2H3
• InChIKey: JXNBWEZQVWBZTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxyphenyl)methyl][(6-methoxypyridin-3-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(2-methoxyphenyl)methyl][(6-methoxypyridin-3-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: (2-methoxybenzyl)[(6-methoxypyridin-3-yl)methyl](pyridin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9494989
• LogD (pH = 7.4): 3.1223152
• Log P: 3.207359
• 摩尔折射率: 102.752 cm^3
• 极化性: 39.810883 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -2.14
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 8