3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 634619
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)CCC1)c1ccc(NC(=O)NC2c3c(cc(cc3)OC)CCC2)cc1
• Canonical SMILES: COc1ccc2c(c1)CCCC2NC(=O)Nc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C22H25N3O3/c1-28-18-11-12-19-15(14-18)4-2-5-20(19)24-22(27)23-16-7-9-17(10-8-16)25-13-3-6-21(25)26/h7-12,14,20H,2-6,13H2,1H3,(H2,23,24,27)
• InChIKey: NNBWWUFSJBXLIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.663479
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9854608
• LogD (pH = 7.4): 2.9854608
• Log P: 2.9854608
• 摩尔折射率: 108.6262 cm^3
• 极化性: 41.00338 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.55
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4