3-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(propan-2-yl)propanamide

• ChemBase编号: 219755
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NC(C)C)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)N[C@H](C1=O)CCC(=O)NC(C)C
• InChI: InChI=1S/C19H27N3O5/c1-12(2)20-17(23)8-6-14-18(24)22(19(25)21-14)10-9-13-5-7-15(26-3)16(11-13)27-4/h5,7,11-12,14H,6,8-10H2,1-4H3,(H,20,23)(H,21,25)/t14-/m0/s1
• InChIKey: UTGMKBRUQDJYFY-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-isopropylpropanamide

登记号

• PubChem SID: 164275665
• PubChem CID: 16409646

理论计算性质

• Acid pKa: 11.614212
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8769765
• LogD (pH = 7.4): 0.87695116
• Log P: 0.8769774
• 摩尔折射率: 99.4074 cm^3
• 极化性: 38.57875 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 9
• 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