N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 587747
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C19H19N3O3/c1-11-14-7-6-13(24-2)8-16(14)25-18(11)19(23)21-10-17-20-9-12-4-3-5-15(12)22-17/h6-9H,3-5,10H2,1-2H3,(H,21,23)
• InChIKey: GHGNOEKMQITZFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.843843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5858703
• LogD (pH = 7.4): 2.5858922
• Log P: 2.5858924
• 摩尔折射率: 93.5011 cm^3
• 极化性: 36.1121 Å^3

Provided by Chembridge

• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.23