3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]urea

• ChemBase编号: 745711
• 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)cc(NC(=O)NCCN1c3c(CCC1)cccc3)cc2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)oc(=O)n2C)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H22N4O3/c1-23-17-9-8-15(13-18(17)27-20(23)26)22-19(25)21-10-12-24-11-4-6-14-5-2-3-7-16(14)24/h2-3,5,7-9,13H,4,6,10-12H2,1H3,(H2,21,22,25)
• InChIKey: YLRFCYXBNCKNHI-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-6-yl)-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-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-N'-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.1857
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6712554
• LogD (pH = 7.4): 2.7171373
• Log P: 2.7177556
• 摩尔折射率: 104.2447 cm^3
• 极化性: 38.47066 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: 2.9
• LOG S: -4.35
• 极化表面积: 79.51 Å^2
• 可自由旋转的化学键: 4