1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)urea

• ChemBase编号: 740864
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(=O)n(c2c(o1)ccc(c2)NC(=O)NCC(N1CCCC1)c1occc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)n(C)c(=O)o2)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C19H22N4O4/c1-22-14-11-13(6-7-17(14)27-19(22)25)21-18(24)20-12-15(16-5-4-10-26-16)23-8-2-3-9-23/h4-7,10-11,15H,2-3,8-9,12H2,1H3,(H2,20,21,24)
• InChIKey: DVKKHOHMYXIROZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)urea
• IUPAC传统名: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)urea
• 别名: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-N'-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.562461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7856132
• LogD (pH = 7.4): 0.9657698
• Log P: 1.5924624
• 摩尔折射率: 100.0503 cm^3
• 极化性: 37.671726 Å^3
• 极化表面积: 87.05 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: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.57
• 极化表面积: 92.65 Å^2
• 可自由旋转的化学键: 5