4-(2,1,3-benzoxadiazol-4-yl)-N-benzyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 778174
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: C1(=C(NC(=O)NC1c1c2c(non2)ccc1)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccc2c1non2)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C19H17N5O3/c1-11-15(18(25)20-10-12-6-3-2-4-7-12)17(22-19(26)21-11)13-8-5-9-14-16(13)24-27-23-14/h2-9,17H,10H2,1H3,(H,20,25)(H2,21,22,26)
• InChIKey: KAAYPUAVSAFOHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,1,3-benzoxadiazol-4-yl)-N-benzyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-(2,1,3-benzoxadiazol-4-yl)-N-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4-(2,1,3-benzoxadiazol-4-yl)-N-benzyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.632992
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.99549586
• LogD (pH = 7.4): 0.995494
• Log P: 0.9954963
• 摩尔折射率: 99.3245 cm^3
• 极化性: 38.041267 Å^3
• 极化表面积: 109.15 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: 5
• 质子供体: 3
• Log P: 2.64
• LOG S: -4.11
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 4