3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-[4-(furan-2-yl)phenyl]urea

• ChemBase编号: 653316
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CC(C1)CNC(=O)Nc1ccc(c2occc2)cc1)C1CCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1ccco1)NCC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H25N3O3/c25-20-12-15(14-24(20)18-4-1-2-5-18)13-22-21(26)23-17-9-7-16(8-10-17)19-6-3-11-27-19/h3,6-11,15,18H,1-2,4-5,12-14H2,(H2,22,23,26)
• InChIKey: XHPKUXZQXTYZNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-[4-(furan-2-yl)phenyl]urea
• IUPAC传统名: 3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-[4-(furan-2-yl)phenyl]urea
• 别名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N'-[4-(2-furyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.200801
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2957551
• LogD (pH = 7.4): 2.2957547
• Log P: 2.2957554
• 摩尔折射率: 103.6295 cm^3
• 极化性: 40.480125 Å^3
• 极化表面积: 74.58 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: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.77
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5