(2S)-2-amino-N-[3-(3,5-dimethylphenoxy)propyl]-3-(1H-imidazol-4-yl)-N-methylpropanamide

• ChemBase编号: 746721
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C(=O)([C@H](Cc1nc[nH]c1)N)N(CCCOc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(OCCCN(C(=O)[C@H](Cc2c[nH]cn2)N)C)cc(c1)C
• InChI: InChI=1S/C18H26N4O2/c1-13-7-14(2)9-16(8-13)24-6-4-5-22(3)18(23)17(19)10-15-11-20-12-21-15/h7-9,11-12,17H,4-6,10,19H2,1-3H3,(H,20,21)/t17-/m0/s1
• InChIKey: URCJNTSXBIXKDQ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-[3-(3,5-dimethylphenoxy)propyl]-3-(1H-imidazol-4-yl)-N-methylpropanamide
• IUPAC传统名: (2S)-2-amino-N-[3-(3,5-dimethylphenoxy)propyl]-3-(1H-imidazol-4-yl)-N-methylpropanamide
• 别名: (2S)-2-amino-N-[3-(3,5-dimethylphenoxy)propyl]-3-(1H-imidazol-4-yl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.09211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3254286
• LogD (pH = 7.4): 0.78225523
• Log P: 1.3602301
• 摩尔折射率: 94.6089 cm^3
• 极化性: 36.567036 Å^3
• 极化表面积: 84.24 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: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.15
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 8