N-cyclohexyl-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 842967
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1cnccc1)C1CCCCC1)C)C
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cccnc1)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C19H26N4O3/c1-21-16(18(25)22(2)19(21)26)11-17(24)23(15-8-4-3-5-9-15)13-14-7-6-10-20-12-14/h6-7,10,12,15-16H,3-5,8-9,11,13H2,1-2H3
• InChIKey: NQPHRMAOGFGZMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-cyclohexyl-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-cyclohexyl-2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.171532
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.798301
• LogD (pH = 7.4): 0.8695552
• Log P: 0.87056476
• 摩尔折射率: 96.4543 cm^3
• 极化性: 37.40848 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: 0.06
• LOG S: -1.88
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5