3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-1-{[3-(pyrrolidin-1-yl)phenyl]methyl}urea

• ChemBase编号: 747044
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(=O)n(c2c(o1)ccc(c2)NC(=O)NCc1cc(N2CCCC2)ccc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)n(C)c(=O)o2)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C20H22N4O3/c1-23-17-12-15(7-8-18(17)27-20(23)26)22-19(25)21-13-14-5-4-6-16(11-14)24-9-2-3-10-24/h4-8,11-12H,2-3,9-10,13H2,1H3,(H2,21,22,25)
• InChIKey: HGVJNWLPTMSZIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-1-{[3-(pyrrolidin-1-yl)phenyl]methyl}urea
• IUPAC传统名: 3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-1-{[3-(pyrrolidin-1-yl)phenyl]methyl}urea
• 别名: N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-N'-(3-pyrrolidin-1-ylbenzyl)urea

理论计算性质

JChem

• Acid pKa: 13.541175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.468487
• LogD (pH = 7.4): 2.5605383
• Log P: 2.561848
• 摩尔折射率: 104.3987 cm^3
• 极化性: 38.542458 Å^3
• 极化表面积: 73.91 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: 2.39
• LOG S: -3.91
• 极化表面积: 79.51 Å^2
• 可自由旋转的化学键: 4