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

• ChemBase编号: 425106
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)NC(=O)NCC1OCCNC1)C1CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)N(C2=O)C1CC1)NCC1CNCCO1
• InChI: InChI=1S/C17H20N4O4/c22-15-13-4-1-10(7-14(13)16(23)21(15)11-2-3-11)20-17(24)19-9-12-8-18-5-6-25-12/h1,4,7,11-12,18H,2-3,5-6,8-9H2,(H2,19,20,24)
• InChIKey: FYXJDORVGVRQOU-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-(morpholin-2-ylmethyl)urea
• IUPAC传统名: 3-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-1-(morpholin-2-ylmethyl)urea
• 别名: N-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-N'-(morpholin-2-ylmethyl)urea

理论计算性质

Provided by Chembridge

• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3
• Log P: 0.06
• LOG S: -3.07

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.702286
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7139812
• LogD (pH = 7.4): -1.0047991
• Log P: -0.012632256
• 摩尔折射率: 91.3282 cm^3
• 极化性: 33.88811 Å^3
• 极化表面积: 99.77 Å^2