N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 591051
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1cc2c(OC(C2)(C)C)cc1)C
• Canonical SMILES: O=c1cc(C(=O)NCc2ccc3c(c2)CC(O3)(C)C)n(c(=O)n1C)C
• InChI: InChI=1S/C18H21N3O4/c1-18(2)9-12-7-11(5-6-14(12)25-18)10-19-16(23)13-8-15(22)21(4)17(24)20(13)3/h5-8H,9-10H2,1-4H3,(H,19,23)
• InChIKey: VURKXLODUAGBCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.85693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94026303
• LogD (pH = 7.4): 0.9402631
• Log P: 0.94026315
• 摩尔折射率: 93.2293 cm^3
• 极化性: 34.992916 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: 2.12
• LOG S: -3.51
• 极化表面积: 82.33 Å^2
• 可自由旋转的化学键: 3