N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,1-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 840971
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C(=O)N(CC1Cc2c(O1)cccc2)C)C
• InChI: InChI=1S/C16H17N3O4/c1-18(8-11-7-10-5-3-4-6-13(10)23-11)15(21)12-9-19(2)16(22)17-14(12)20/h3-6,9,11H,7-8H2,1-2H3,(H,17,20,22)
• InChIKey: GSBMTJRBLOSMMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,1-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,1-dimethyl-2,4-dioxo-3H-pyrimidine-5-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,1-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.976186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33959934
• LogD (pH = 7.4): 0.32850063
• Log P: 0.33974287
• 摩尔折射率: 82.0879 cm^3
• 极化性: 31.407467 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: -0.55
• LOG S: -2.34
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 3