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

• ChemBase编号: 854593
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(c2c(cc(NC(=O)NCCc3cc(OC)ccc3)cc2)C)C(=O)CCC1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)Nc1ccc(c(c1)C)N1CCCC1=O
• InChI: InChI=1S/C21H25N3O3/c1-15-13-17(8-9-19(15)24-12-4-7-20(24)25)23-21(26)22-11-10-16-5-3-6-18(14-16)27-2/h3,5-6,8-9,13-14H,4,7,10-12H2,1-2H3,(H2,22,23,26)
• InChIKey: XHQNFSZDJGMAEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.729972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7987506
• LogD (pH = 7.4): 2.7987504
• Log P: 2.7987506
• 摩尔折射率: 106.2406 cm^3
• 极化性: 39.89324 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: 2.88
• LOG S: -4.34
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6