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

• ChemBase编号: 711668
• 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)NC[C@@H]1Oc2c(CC1)cccc2)C
• Canonical SMILES: O=c1cc(C(=O)NC[C@H]2CCc3c(O2)cccc3)n(c(=O)n1C)C
• InChI: InChI=1S/C17H19N3O4/c1-19-13(9-15(21)20(2)17(19)23)16(22)18-10-12-8-7-11-5-3-4-6-14(11)24-12/h3-6,9,12H,7-8,10H2,1-2H3,(H,18,22)/t12-/m1/s1
• InChIKey: XXTLOEVEHBAGEA-GFCCVEGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.922958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82469475
• LogD (pH = 7.4): 0.82469493
• Log P: 0.82469493
• 摩尔折射率: 87.9199 cm^3
• 极化性: 33.1671 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: 1.63
• LOG S: -2.99
• 极化表面积: 82.33 Å^2
• 可自由旋转的化学键: 3