N,4,6-trimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 411823
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C16H22N4O3/c1-9-14(10(2)18-16(22)17-9)15(21)20(3)8-12-11-6-4-5-7-13(11)23-19-12/h9H,4-8H2,1-3H3,(H2,17,18,22)
• InChIKey: JXORCUNJLBFVJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4,6-trimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N,4,6-trimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N,4,6-trimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.620112
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.16384801
• LogD (pH = 7.4): 0.16384731
• Log P: 0.16384964
• 摩尔折射率: 86.7139 cm^3
• 极化性: 32.01592 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.45
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 3