2,6-diamino-N-{1-[(4-methoxynaphthalen-2-yl)carbamoyl]ethyl}hexanamide hydrochloride

• ChemBase编号: 104263
• 分子式: C20H29ClN4O3
• 平均质量: 408.92226
• 单一同位素质量: 408.19281849
• SMILES: Cl.COc1c2ccccc2cc(NC(=O)C(C)NC(=O)C(N)CCCCN)c1
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)Nc1cc(OC)c2c(c1)cccc2)C)N.Cl
• InChI: InChI=1S/C20H28N4O3.ClH/c1-13(23-20(26)17(22)9-5-6-10-21)19(25)24-15-11-14-7-3-4-8-16(14)18(12-15)27-2;/h3-4,7-8,11-13,17H,5-6,9-10,21-22H2,1-2H3,(H,23,26)(H,24,25);1H
• InChIKey: VSJCNBHSKLAWGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-N-{1-[(4-methoxynaphthalen-2-yl)carbamoyl]ethyl}hexanamide hydrochloride
• IUPAC传统名: 2,6-diamino-N-{1-[(4-methoxynaphthalen-2-yl)carbamoyl]ethyl}hexanamide hydrochloride
• 别名: LYS-ALA 4-METHOXY-β-NAPHTHYLAMIDE

登记号

• CAS号: 118357-26-9
• PubChem SID: 162092759
• PubChem CID: 16219559

理论计算性质

• Acid pKa: 12.490057
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.4978704
• LogD (pH = 7.4): -2.3946779
• Log P: 1.0189763
• 摩尔折射率: 106.2976 cm^3
• 极化性: 42.38635 Å^3
• 极化表面积: 119.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 02155282

Dihydrochloride