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

• ChemBase编号: 774414
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C(=O)(N(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC)CC1CCCC1
• Canonical SMILES: COc1cc(ccc1OC1CCOC1)CN(C(=O)CC1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C25H32N2O4/c1-29-24-13-20(8-9-23(24)31-22-10-12-30-18-22)16-27(17-21-7-4-11-26-15-21)25(28)14-19-5-2-3-6-19/h4,7-9,11,13,15,19,22H,2-3,5-6,10,12,14,16-18H2,1H3
• InChIKey: IRIBHNDEFCMVGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.019494
• LogD (pH = 7.4): 3.090747
• Log P: 3.0917566
• 摩尔折射率: 119.0404 cm^3
• 极化性: 46.5957 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.77
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8