3-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-1-(4-methoxy-2-methylphenyl)urea

• ChemBase编号: 472254
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CC(NC(=O)Nc2c(cc(cc2)OC)C)C1)CC1CCCCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C20H29N3O3/c1-14-10-17(26-2)8-9-18(14)22-20(25)21-16-11-19(24)23(13-16)12-15-6-4-3-5-7-15/h8-10,15-16H,3-7,11-13H2,1-2H3,(H2,21,22,25)
• InChIKey: MQYYOTUQDNDFCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-1-(4-methoxy-2-methylphenyl)urea
• IUPAC传统名: 3-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-1-(4-methoxy-2-methylphenyl)urea
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-N'-(4-methoxy-2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 14.390912
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8147678
• LogD (pH = 7.4): 2.8147678
• Log P: 2.8147678
• 摩尔折射率: 101.8446 cm^3
• 极化性: 38.80101 Å^3
• 极化表面积: 70.67 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: 3.93
• LOG S: -3.98
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4