1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(5-methylfuran-2-yl)ethyl]urea

• ChemBase编号: 347482
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(c2c(cc(NC(=O)NCCc3oc(cc3)C)cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)N1CCCC1=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C19H23N3O3/c1-13-12-15(6-8-17(13)22-11-3-4-18(22)23)21-19(24)20-10-9-16-7-5-14(2)25-16/h5-8,12H,3-4,9-11H2,1-2H3,(H2,20,21,24)
• InChIKey: XBIUSCJTFAUXHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.729505
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9875283
• LogD (pH = 7.4): 1.9875281
• Log P: 1.9875283
• 摩尔折射率: 97.4284 cm^3
• 极化性: 36.019756 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: 2.59
• LOG S: -3.9
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5