(2S)-N-[(2-methoxyphenyl)methyl]-2-(methylamino)-N-[(3-methylphenyl)methyl]propanamide

• ChemBase编号: 459717
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N(C(=O)[C@@H](NC)C)(Cc1c(OC)cccc1)Cc1cc(ccc1)C
• Canonical SMILES: CN[C@H](C(=O)N(Cc1ccccc1OC)Cc1cccc(c1)C)C
• InChI: InChI=1S/C20H26N2O2/c1-15-8-7-9-17(12-15)13-22(20(23)16(2)21-3)14-18-10-5-6-11-19(18)24-4/h5-12,16,21H,13-14H2,1-4H3/t16-/m0/s1
• InChIKey: BMKDNUKHXHUQPE-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(2-methoxyphenyl)methyl]-2-(methylamino)-N-[(3-methylphenyl)methyl]propanamide
• IUPAC传统名: (2S)-N-[(2-methoxyphenyl)methyl]-2-(methylamino)-N-[(3-methylphenyl)methyl]propanamide
• 别名: (2S)-N-(2-methoxybenzyl)-2-(methylamino)-N-(3-methylbenzyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28092766
• LogD (pH = 7.4): 1.7814468
• Log P: 3.298975
• 摩尔折射率: 97.6171 cm^3
• 极化性: 37.99927 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.23
• LOG S: -4.34
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7