N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 857318
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC1c2c(CCO1)cccc2)C
• Canonical SMILES: O=c1cc(C(=O)NCC2OCCc3c2cccc3)n(c(=O)n1C)C
• InChI: InChI=1S/C17H19N3O4/c1-19-13(9-15(21)20(2)17(19)23)16(22)18-10-14-12-6-4-3-5-11(12)7-8-24-14/h3-6,9,14H,7-8,10H2,1-2H3,(H,18,22)
• InChIKey: KCYCPPROPLWASA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.972017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41357413
• LogD (pH = 7.4): 0.41357425
• Log P: 0.41357428
• 摩尔折射率: 88.4228 cm^3
• 极化性: 33.17475 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.1
• LOG S: -2.54
• 极化表面积: 82.33 Å^2
• 可自由旋转的化学键: 3