2-ethyl-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)butanamide

• ChemBase编号: 682356
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: N(C(=O)C(CC)CC)(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: CCC(C(=O)N(Cc1cccnc1)Cc1ccc(c(c1)OC)OC1COCC1)CC
• InChI: InChI=1S/C24H32N2O4/c1-4-20(5-2)24(27)26(16-19-7-6-11-25-14-19)15-18-8-9-22(23(13-18)28-3)30-21-10-12-29-17-21/h6-9,11,13-14,20-21H,4-5,10,12,15-17H2,1-3H3
• InChIKey: KXYVJQSCOHWGDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)butanamide
• IUPAC传统名: 2-ethyl-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)butanamide
• 别名: 2-ethyl-N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-N-(3-pyridinylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2946186
• LogD (pH = 7.4): 3.3658714
• Log P: 3.366881
• 摩尔折射率: 116.2675 cm^3
• 极化性: 45.482056 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.2
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7