2-(2-methoxyethyl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 403543
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1nc3c(c(n1)C)CCC3)c2)CCOC
• Canonical SMILES: COCCc1oc2c(n1)ccc(c2)C(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C21H24N4O3/c1-13-15-4-3-5-16(15)24-19(23-13)8-10-22-21(26)14-6-7-17-18(12-14)28-20(25-17)9-11-27-2/h6-7,12H,3-5,8-11H2,1-2H3,(H,22,26)
• InChIKey: BTUKUBPGCFVEMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-methoxyethyl)-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.455055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1742074
• LogD (pH = 7.4): 2.1745453
• Log P: 2.1745496
• 摩尔折射率: 104.8276 cm^3
• 极化性: 40.693584 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -5.41
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6