N-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}-N'-(4-phenylbutan-2-yl)ethanediamide

• ChemBase编号: 191786
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: C(=O)(C(=O)NCC1(c2cc(c(cc2)OC)OC)CCCC1)NC(CCc1ccccc1)C
• Canonical SMILES: COc1cc(ccc1OC)C1(CCCC1)CNC(=O)C(=O)NC(CCc1ccccc1)C
• InChI: InChI=1S/C26H34N2O4/c1-19(11-12-20-9-5-4-6-10-20)28-25(30)24(29)27-18-26(15-7-8-16-26)21-13-14-22(31-2)23(17-21)32-3/h4-6,9-10,13-14,17,19H,7-8,11-12,15-16,18H2,1-3H3,(H,27,29)(H,28,30)
• InChIKey: VHCDTJKKEKJWJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}-N'-(4-phenylbutan-2-yl)ethanediamide
• IUPAC传统名: N-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}-N'-(4-phenylbutan-2-yl)ethanediamide

登记号

• PubChem SID: 164247696
• PubChem CID: 3803986

理论计算性质

• Acid pKa: 12.660791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.31017
• LogD (pH = 7.4): 4.3101683
• Log P: 4.31017
• 摩尔折射率: 124.8273 cm^3
• 极化性: 48.742737 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds