1-(3-methoxyphenyl)-3-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]urea

• ChemBase编号: 457410
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CC(NC(=O)Nc2cc(OC)ccc2)C1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)NC1CC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C20H23N3O3/c1-26-18-9-5-8-16(12-18)21-20(25)22-17-13-19(24)23(14-17)11-10-15-6-3-2-4-7-15/h2-9,12,17H,10-11,13-14H2,1H3,(H2,21,22,25)
• InChIKey: VPMYBTSZVLXHGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-3-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-(3-methoxyphenyl)-3-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]urea
• 别名: N-(3-methoxyphenyl)-N'-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]urea

理论计算性质

JChem

• Acid pKa: 13.129144
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2001975
• LogD (pH = 7.4): 2.2001967
• Log P: 2.2001975
• 摩尔折射率: 100.426 cm^3
• 极化性: 38.144245 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.44
• LOG S: -3.74
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5