3-[3-(2-oxopyrrolidin-1-yl)phenyl]-1-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]urea

• ChemBase编号: 746685
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)CCC1)c1cc(NC(=O)NCCN2c3c(CCC2)cccc3)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCCC1=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H26N4O2/c27-21-11-5-14-26(21)19-9-3-8-18(16-19)24-22(28)23-12-15-25-13-4-7-17-6-1-2-10-20(17)25/h1-3,6,8-10,16H,4-5,7,11-15H2,(H2,23,24,28)
• InChIKey: MCTLPICWJCAYDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-oxopyrrolidin-1-yl)phenyl]-1-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]urea
• IUPAC传统名: 1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.278369
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.777588
• LogD (pH = 7.4): 2.8234699
• Log P: 2.824088
• 摩尔折射率: 111.7968 cm^3
• 极化性: 41.469357 Å^3
• 极化表面积: 64.68 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: 2
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.61
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5