5-(2-chlorophenyl)-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}furan-2-carboxamide

• ChemBase编号: 700603
• 分子式: C19H16ClN3O2
• 平均质量: 353.80224
• 单一同位素质量: 353.09310445
• SMILES: c1(oc(C(=O)NCc2nc3c(cn2)CCC3)cc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C19H16ClN3O2/c20-14-6-2-1-5-13(14)16-8-9-17(25-16)19(24)22-11-18-21-10-12-4-3-7-15(12)23-18/h1-2,5-6,8-10H,3-4,7,11H2,(H,22,24)
• InChIKey: BAYAUQZCFQJQIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.210043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.28362
• LogD (pH = 7.4): 3.2836418
• Log P: 3.2836423
• 摩尔折射率: 95.4875 cm^3
• 极化性: 37.150124 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: 3.5
• LOG S: -4.77
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4