N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-ethyl-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 677652
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: C(=O)(c1cnc(nc1)CC)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C17H19N3O2/c1-3-16-18-9-13(10-19-16)17(21)20(2)11-14-8-12-6-4-5-7-15(12)22-14/h4-7,9-10,14H,3,8,11H2,1-2H3
• InChIKey: BVCZNFKXOOADOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-ethyl-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-ethyl-N-methylpyrimidine-5-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-ethyl-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.143768
• LogD (pH = 7.4): 2.14378
• Log P: 2.1437802
• 摩尔折射率: 84.3774 cm^3
• 极化性: 31.890133 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 1.86
• LOG S: -2.96
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4