[(E)-[1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethylidene]amino]urea

• ChemBase编号: 181852
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: c12c(cc(c(c1)/C(=N/NC(=O)N)/C)CC)C(CCC2(C)C)(C)C
• Canonical SMILES: CCc1cc2c(cc1/C(=N/NC(=O)N)/C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C19H29N3O/c1-7-13-10-15-16(19(5,6)9-8-18(15,3)4)11-14(13)12(2)21-22-17(20)23/h10-11H,7-9H2,1-6H3,(H3,20,22,23)/b21-12+
• InChIKey: ZOKUWCBSYFZEDN-CIAFOILYSA-N

名称和登记号

名称

• IUPAC标准名: [(E)-[1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethylidene]amino]urea
• IUPAC传统名: (E)-[1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethylidene]aminourea

登记号

• PubChem SID: 164237762
• PubChem CID: 5757430

理论计算性质

• Acid pKa: 11.826365
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.204758
• LogD (pH = 7.4): 4.20492
• Log P: 4.2049365
• 摩尔折射率: 95.2323 cm^3
• 极化性: 36.364338 Å^3
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 3
• 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