(2-methoxyethyl)[(4-methylphenyl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 455993
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: N(Cc1ccc(cc1)C)(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(Cc1ccncc1)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H22N2O/c1-15-3-5-16(6-4-15)13-19(11-12-20-2)14-17-7-9-18-10-8-17/h3-10H,11-14H2,1-2H3
• InChIKey: VFMWYSLAFSLQMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(4-methylphenyl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)[(4-methylphenyl)methyl](pyridin-4-ylmethyl)amine
• 别名: (2-methoxyethyl)(4-methylbenzyl)(pyridin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.35306942
• LogD (pH = 7.4): 2.124237
• Log P: 2.8878891
• 摩尔折射率: 83.1411 cm^3
• 极化性: 32.24051 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -1.26
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7