5-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide

• ChemBase编号: 6259
• 分子式: C20H20N2O
• 平均质量: 304.3856
• 单一同位素质量: 304.15756327
• SMILES: C(=O)(c1c(C)ccc(c1)N)N[C@H](C)c1c2c(ccc1)cccc2
• Canonical SMILES: Nc1ccc(c(c1)C(=O)N[C@@H](c1cccc2c1cccc2)C)C
• InChI: InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1
• InChIKey: UVERBUNNCOKGNZ-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
• IUPAC传统名: 5-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
• 别名: 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide

登记号

• PubChem SID: 99445127; 160969684
• PubChem CID: 24941262

理论计算性质

JChem

• Acid pKa: 15.47005
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.854568
• LogD (pH = 7.4): 3.8624806
• Log P: 3.8625824
• 摩尔折射率: 95.2563 cm^3
• 极化性: 36.920544 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.79
• LOG S: -5.73
• 溶解度: 5.72e-04 g/l

详细说明

DrugBank - DB08656

Drug information: experimental