N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 852624
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1oc2c(c1C)ccc(c2C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1oc2c(c1C)ccc(c2C)C
• InChI: InChI=1S/C20H23N3O3/c1-11-6-7-16-15(5)18(26-17(16)14(11)4)19(24)21-8-9-23-13(3)10-12(2)22-20(23)25/h6-7,10H,8-9H2,1-5H3,(H,21,24)
• InChIKey: MNBBZAHTBPENGM-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]-3,6,7-trimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.267964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5308433
• LogD (pH = 7.4): 2.5308433
• Log P: 2.5308433
• 摩尔折射率: 102.1774 cm^3
• 极化性: 38.534477 Å^3
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.14
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 4