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

• ChemBase编号: 444540
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: N(Cc1c(OC)cccc1)(Cc1cnccc1)Cc1ncccc1
• Canonical SMILES: COc1ccccc1CN(Cc1ccccn1)Cc1cccnc1
• InChI: InChI=1S/C20H21N3O/c1-24-20-10-3-2-8-18(20)15-23(14-17-7-6-11-21-13-17)16-19-9-4-5-12-22-19/h2-13H,14-16H2,1H3
• InChIKey: BSAGURLOTTUSTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxyphenyl)methyl](pyridin-2-ylmethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(2-methoxyphenyl)methyl](pyridin-2-ylmethyl)(pyridin-3-ylmethyl)amine
• 别名: (2-methoxybenzyl)(pyridin-2-ylmethyl)(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): 2.2630951
• LogD (pH = 7.4): 2.8365571
• Log P: 2.8520446
• 摩尔折射率: 95.4531 cm^3
• 极化性: 37.310482 Å^3
• 极化表面积: 38.25 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: 2.34
• LOG S: -1.22
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7