1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase编号: 758058
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)NC(C1CC1)c1nccc(c1)C)cc2)C
• Canonical SMILES: O=C(NC(c1nccc(c1)C)C1CC1)Nc1ccc2c(c1)OCC(=O)N2C
• InChI: InChI=1S/C20H22N4O3/c1-12-7-8-21-15(9-12)19(13-3-4-13)23-20(26)22-14-5-6-16-17(10-14)27-11-18(25)24(16)2/h5-10,13,19H,3-4,11H2,1-2H3,(H2,22,23,26)
• InChIKey: XOYJGHMVABYRMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC传统名: 1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(4-methyl-3-oxo-2H-1,4-benzoxazin-7-yl)urea
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

理论计算性质

JChem

• Acid pKa: 13.252019
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7650415
• LogD (pH = 7.4): 1.8397007
• Log P: 1.8407484
• 摩尔折射率: 101.0394 cm^3
• 极化性: 38.281822 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.23
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4