1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)urea

• ChemBase编号: 603319
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)NC(=O)NCCc1nc(no1)C1CC1)C1CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)N(C2=O)C1CC1)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C19H19N5O4/c25-17-13-6-3-11(9-14(13)18(26)24(17)12-4-5-12)21-19(27)20-8-7-15-22-16(23-28-15)10-1-2-10/h3,6,9-10,12H,1-2,4-5,7-8H2,(H2,20,21,27)
• InChIKey: XODHWSBFXJIIRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.71392
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6185546
• LogD (pH = 7.4): 1.6185527
• Log P: 1.6185547
• 摩尔折射率: 101.1378 cm^3
• 极化性: 36.35358 Å^3
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.83
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6