N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 428632
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H21N3O4/c1-11-9-12(2)22(19(24)21-11)8-7-20-18(23)17-13(3)15-6-5-14(25-4)10-16(15)26-17/h5-6,9-10H,7-8H2,1-4H3,(H,20,23)
• InChIKey: UYZAZQNXHBOBAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.098077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3463291
• LogD (pH = 7.4): 1.3463293
• Log P: 1.3463293
• 摩尔折射率: 98.5582 cm^3
• 极化性: 37.533966 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.48
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 5