N-cyclopentyl-N'-[2-methoxy-1-(pyridin-2-yl)ethyl]-N'-methylbutanediamide

• ChemBase编号: 715072
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N(C(c1ncccc1)COC)(C(=O)CCC(=O)NC1CCCC1)C
• Canonical SMILES: COCC(N(C(=O)CCC(=O)NC1CCCC1)C)c1ccccn1
• InChI: InChI=1S/C18H27N3O3/c1-21(16(13-24-2)15-9-5-6-12-19-15)18(23)11-10-17(22)20-14-7-3-4-8-14/h5-6,9,12,14,16H,3-4,7-8,10-11,13H2,1-2H3,(H,20,22)
• InChIKey: WRVGDISUIAVYEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[2-methoxy-1-(pyridin-2-yl)ethyl]-N'-methylbutanediamide
• IUPAC传统名: N-cyclopentyl-N'-[2-methoxy-1-(pyridin-2-yl)ethyl]-N'-methylsuccinamide
• 别名: N'-cyclopentyl-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.456554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7542602
• LogD (pH = 7.4): 0.7664573
• Log P: 0.7666152
• 摩尔折射率: 91.007 cm^3
• 极化性: 35.759823 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 0.8
• LOG S: -1.01
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8