3-({2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl}carbamoyl)propanoic acid

• ChemBase编号: 189142
• 分子式: C21H31NO4
• 平均质量: 361.47514
• 单一同位素质量: 361.22530848
• SMILES: C1(c2ccc(cc2)C)(CC(OCC1)(CC)C)CCNC(=O)CCC(=O)O
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNC(=O)CCC(=O)O)c1ccc(cc1)C
• InChI: InChI=1S/C21H31NO4/c1-4-20(3)15-21(12-14-26-20,17-7-5-16(2)6-8-17)11-13-22-18(23)9-10-19(24)25/h5-8H,4,9-15H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: JBKSUNPCAFGEPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl}carbamoyl)propanoic acid
• IUPAC传统名: 3-({2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl}carbamoyl)propanoic acid

登记号

• PubChem SID: 164245052
• PubChem CID: 3530012

理论计算性质

• Acid pKa: 4.2400947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.692781
• LogD (pH = 7.4): -0.03218168
• Log P: 2.9735987
• 摩尔折射率: 101.4197 cm^3
• 极化性: 39.559357 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2 Isomers
• 分类: Derivatives & analogs of Natural Compounds