N,N-dimethyl-4-{[(2-methylnaphthalen-1-yl)carbamoyl]amino}butanamide

• ChemBase编号: 426425
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(NC(=O)NCCCC(=O)N(C)C)c2c(ccc1C)cccc2
• Canonical SMILES: O=C(Nc1c(C)ccc2c1cccc2)NCCCC(=O)N(C)C
• InChI: InChI=1S/C18H23N3O2/c1-13-10-11-14-7-4-5-8-15(14)17(13)20-18(23)19-12-6-9-16(22)21(2)3/h4-5,7-8,10-11H,6,9,12H2,1-3H3,(H2,19,20,23)
• InChIKey: HDKBSGJSZNVXPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{[(2-methylnaphthalen-1-yl)carbamoyl]amino}butanamide
• IUPAC传统名: N,N-dimethyl-4-{[(2-methylnaphthalen-1-yl)carbamoyl]amino}butanamide
• 别名: N,N-dimethyl-4-({[(2-methyl-1-naphthyl)amino]carbonyl}amino)butanamide

理论计算性质

JChem

• Acid pKa: 12.996271
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2480516
• LogD (pH = 7.4): 2.2480507
• Log P: 2.2480516
• 摩尔折射率: 93.1404 cm^3
• 极化性: 36.03511 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.5
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5