N-(2,2-dimethyloxan-4-yl)-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide

• ChemBase编号: 227869
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NC1CC(OCC1)(C)C)CCc1ccccc1
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CC[C@@H]1NC(=O)N(C1=O)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O4/c1-21(2)14-16(11-13-28-21)22-18(25)9-8-17-19(26)24(20(27)23-17)12-10-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,22,25)(H,23,27)/t16?,17-/m0/s1
• InChIKey: CUXSQHPLDQHMHR-DJNXLDHESA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide

登记号

• PubChem SID: 164283779
• PubChem CID: 71754987

理论计算性质

• Acid pKa: 12.044916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0772727
• LogD (pH = 7.4): 1.0772649
• Log P: 1.0772747
• 摩尔折射率: 104.8461 cm^3
• 极化性: 40.8382 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 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