3-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-1-(3-methoxyphenyl)urea

• ChemBase编号: 316219
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CC(NC(=O)Nc2cc(OC)ccc2)C1)CC1CCCCC1
• Canonical SMILES: COc1cccc(c1)NC(=O)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C19H27N3O3/c1-25-17-9-5-8-15(10-17)20-19(24)21-16-11-18(23)22(13-16)12-14-6-3-2-4-7-14/h5,8-10,14,16H,2-4,6-7,11-13H2,1H3,(H2,20,21,24)
• InChIKey: GGBQADDRBCMINU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-1-(3-methoxyphenyl)urea
• IUPAC传统名: 3-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-1-(3-methoxyphenyl)urea
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-N'-(3-methoxyphenyl)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): 2.3013463
• LogD (pH = 7.4): 2.3013456
• Log P: 2.3013463
• 摩尔折射率: 96.8034 cm^3
• 极化性: 37.03913 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: 3.99
• LOG S: -3.57
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4