3-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-1-ethyl-1-(oxan-4-ylmethyl)urea

• ChemBase编号: 645515
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)c2c(C1=O)ccc(NC(=O)N(CC1CCOCC1)CC)c2)C1CC1
• Canonical SMILES: CCN(C(=O)Nc1ccc2c(c1)C(=O)N(C2=O)C1CC1)CC1CCOCC1
• InChI: InChI=1S/C20H25N3O4/c1-2-22(12-13-7-9-27-10-8-13)20(26)21-14-3-6-16-17(11-14)19(25)23(18(16)24)15-4-5-15/h3,6,11,13,15H,2,4-5,7-10,12H2,1H3,(H,21,26)
• InChIKey: JJBZWMBSFZJVJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-1-ethyl-1-(oxan-4-ylmethyl)urea
• IUPAC传统名: 3-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-1-ethyl-1-(oxan-4-ylmethyl)urea
• 别名: N'-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-N-ethyl-N-(tetrahydro-2H-pyran-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.569097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5127754
• LogD (pH = 7.4): 1.5127726
• Log P: 1.5127754
• 摩尔折射率: 102.7979 cm^3
• 极化性: 37.848824 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.62
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5