3-(azocan-1-yl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]propanamide

• ChemBase编号: 692464
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1(c(ncc1)CCCN(C(=O)CCN1CCCCCCC1)C)C
• Canonical SMILES: O=C(N(CCCc1nccn1C)C)CCN1CCCCCCC1
• InChI: InChI=1S/C18H32N4O/c1-20-16-11-19-17(20)9-8-12-21(2)18(23)10-15-22-13-6-4-3-5-7-14-22/h11,16H,3-10,12-15H2,1-2H3
• InChIKey: GHLGKPUVSXDKRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]propanamide
• IUPAC传统名: 3-(azocan-1-yl)-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]propanamide
• 别名: 3-azocan-1-yl-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.488873
• LogD (pH = 7.4): -0.9715926
• Log P: 1.713598
• 摩尔折射率: 94.9772 cm^3
• 极化性: 36.68996 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.33
• LOG S: -3.53
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7