1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 789802
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(c2cc(NC(=O)NCc3cc4c(OCCC4)cc3)c(cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1cc(ccc1C)N1CCCC1=O)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C22H25N3O3/c1-15-6-8-18(25-10-2-5-21(25)26)13-19(15)24-22(27)23-14-16-7-9-20-17(12-16)4-3-11-28-20/h6-9,12-13H,2-5,10-11,14H2,1H3,(H2,23,24,27)
• InChIKey: GJUHMNJMEATXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N'-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.410553
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9945464
• LogD (pH = 7.4): 2.9945462
• Log P: 2.9945464
• 摩尔折射率: 109.3962 cm^3
• 极化性: 40.9284 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: 3.5
• LOG S: -4.96
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4