1-(4-chloro-2-methoxy-5-methylphenyl)-3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea

• ChemBase编号: 525262
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: C(=O)(Nc1c(cc(c(c1)C)Cl)OC)N(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(C(=O)Nc1cc(C)c(cc1OC)Cl)C
• InChI: InChI=1S/C17H24ClN3O3/c1-5-21-10-12(7-16(21)22)9-20(3)17(23)19-14-6-11(2)13(18)8-15(14)24-4/h6,8,12H,5,7,9-10H2,1-4H3,(H,19,23)
• InChIKey: YGIHYWOLKDBOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea
• IUPAC传统名: 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea
• 别名: N'-(4-chloro-2-methoxy-5-methylphenyl)-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.880057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7738601
• LogD (pH = 7.4): 1.7738466
• Log P: 1.7738603
• 摩尔折射率: 95.6437 cm^3
• 极化性: 35.915833 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.41
• LOG S: -3.84
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5