3,5-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 647188
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H25N3O2/c1-13-8-9-19-17(12-13)14(2)21(27-19)22(26)23-11-10-20-24-15(3)16-6-4-5-7-18(16)25-20/h8-9,12H,4-7,10-11H2,1-3H3,(H,23,26)
• InChIKey: FVKLIOJSSPPMNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 3,5-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.083548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0931883
• LogD (pH = 7.4): 4.0935264
• Log P: 4.0935307
• 摩尔折射率: 105.971 cm^3
• 极化性: 40.80726 Å^3
• 极化表面积: 68.02 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: 3.79
• LOG S: -6.91
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4