3-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-1-ethyl-1-[(5-methylfuran-2-yl)methyl]urea

• ChemBase编号: 701800
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: N1(C(=O)c2c(C1=O)ccc(NC(=O)N(Cc1oc(cc1)C)CC)c2)C1CC1
• Canonical SMILES: CCN(C(=O)Nc1ccc2c(c1)C(=O)N(C2=O)C1CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H21N3O4/c1-3-22(11-15-8-4-12(2)27-15)20(26)21-13-5-9-16-17(10-13)19(25)23(18(16)24)14-6-7-14/h4-5,8-10,14H,3,6-7,11H2,1-2H3,(H,21,26)
• InChIKey: YZBNHHQLRMTLDE-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-[(5-methylfuran-2-yl)methyl]urea
• IUPAC传统名: 3-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-1-ethyl-1-[(5-methylfuran-2-yl)methyl]urea
• 别名: N'-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-N-ethyl-N-[(5-methyl-2-furyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.532296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0752697
• LogD (pH = 7.4): 2.0752666
• Log P: 2.0752697
• 摩尔折射率: 101.6576 cm^3
• 极化性: 36.904526 Å^3
• 极化表面积: 82.86 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: 2.94
• LOG S: -4.39
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5